lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
InChIKey: RAXMESLBZRICRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 521.59, ALogP 4.32, HBA 6, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: CYBITNCPJFQMIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 535.94, ALogP 5.45, HBA 9, HBD 2, PSA 133.23, QED 0.29
Compound (SMILES): CC(C)Oc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)cc1Cl
InChIKey: FTFVFAHJHJQWBC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding Assay: Preparation of membranes containing recombinantly expressed sodium channels: Frozen recombinant cell pellets were thawed on ice and diluted to 4 times the cell pellet weight with ice cold 50 mM Tris HCl, pH 7.4 buffer. The cell suspensions were homogenized on ice using a motorized glass dounce homogeniser. Homogenates were further diluted 8.4 times with ice cold 50 mM Tris HCl, pH 7.4 buffer and then centrifuged at 200×g at 4° C. for 15 min. The supernatants were collected and centrifuged at 10000×g at 4° C. for 50 min. The pellets were then re-suspended in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 1% v/v protease inhibitors (Calbiochem) and re-homogenized on ice. The homogenized membranes were then processed through a syringe equipped with a 26 gauge needle. Protein concentrations were determined by Bradford Assay and the membranes were stored at −80° C.Radioligand Binding Studies: Saturation experiments. A representative compound of formula (I) was tritiated. Three tritiums were incorporated in place of methyl hydrogens to generate [3H]compound. Binding of this radioligand was performed in 5 mL borosilicate glass test tubes at room temperature. Binding was initiated by adding membranes to increasing concentrations of [3H]compound in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.01% w/v bovine serum albumin (BSA) for 18 h. Non-specific binding was determined in the presence of 1 μM unlabelled compound. After 18 h, the reactants were filtered through GF/C glass fiber filters presoaked in 0.5% w/v polyethylene imine. Filters were washed with 15 mL ice cold 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.25% BSA to separate bound from free ligand. [3H]compound bound to filters was quantified by liquid scintillation counting.Competitive binding experiments. Binding reactions were performed in 96-well polypropylene plates at room temperature for 18 h. In 360 μL, membranes were incubated with 100 pM [3H]compound and increasing concentrations of Test Compound. Non-specific binding was defined in the presence of 1 μM unlabelled compound. Reactions were transferred and filtered through 96-well glass fiber/C filter plates presoaked with 0.5% polyethylene imine. The filtered reactions were washed 5 times with 200 μL ice cold buffer containing 0.25% BSA. Bound radioactivity was determined by liquid scintillation counting.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.95, ALogP 4.01, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: BPBGIOCKNVNDRU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by PatchXpress method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIKey: OHLPNPPUDGBLLM-VQTJNVASSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Electrophysiological Assay: For electrophysiological recordings the external solution was either standard, DMEM supplemented with 10 mM HEPES (pH adjusted to 7.34 with NaOH and the osmolarity adjusted to 320) or Tyrodes salt solution (Sigma, USA) supplemented with 10 mM HEPES (pH adjusted to 7.4 with NaOH; osmolarity=320). The internal pipette solution contained (in mM): NaCl (10), CsF (140), CaCl2 (1), MgCl2 (5), EGTA (11), HEPES (10: pH 7.4, 305 mOsm). Compounds were prepared first as series of stock solutions in DMSO and then dissolved in external solution; DMSO content in final dilutions did not exceed 0.3%. At this concentration, DMSO did not affect sodium currents. Vehicle solution used to establish base line was also contacting 0.3% DMSO.
Measurement: Ki = 2262 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.38, ALogP 3.31, HBA 6, HBD 3, PSA 129.46, QED 0.54
Compound (SMILES): C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1)C(N)=O
InChIKey: BNAUYEHEMNFFCD-JTQLQIEISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR Assay: Assay Buffer: The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS that does not contain Ca++ or Mg++ (Gibco, Invitrogen, Grand Island, N.Y.) followed by 20 mL of 1.0 M Hepes, pH 7.3 (Fisher Scientific, BP299-100). The final buffer consisted of 20 mM Hepes, pH 7.3, 1.261 mM CaCl2, 0.493 mM MgCl2, 0.407 mM Mg(SO)4, 5.33 mM KCl, 0.441 mM KH2PO4, 137 mM NaCl, 0.336 mM Na2HPO4 and 0.556 mM D-glucose (Hanks et al., Proc. Soc. Exp. Biol. Med. 71:196 (1949)), and the simple formulation was typically the basic buffer throughout the assay (i.e., all wash and addition steps).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.84, ALogP 3.11, HBA 6, HBD 3, PSA 133.22, QED 0.53
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1
InChIKey: SXIZMFKIVGGUSY-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.45, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): COc1cccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccccc2)c1
InChIKey: PTJSVHPDGOPKFB-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 432.47, ALogP 4.91, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1[nH]nc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QKYIDNMMDWBYOH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.52, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1onc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QGSPHUIMQUAWQC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.31, ALogP 3.79, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: YGUFFARYBRSEJV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.22, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: JYTZGWOWCXONQX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.35, ALogP 3.53, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): Cc1nn(C)c(-c2ccc(F)cc2F)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: MWMYJWOQNQECID-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2-c2ccc(F)cc2)cc2c1OCC(=O)N2
InChIKey: AMIFKUCPDVXAKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.38, ALogP 3.84, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: PDLOYUHTWCCRIM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 351.38, ALogP 4.02, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: JWPRVWWCLUAMTI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.41, ALogP 4.41, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YBDHLGOMHTXGJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.45, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): Cc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: LDBAVKBZAANCHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 3.38, HBA 5, HBD 2, PSA 76.38, QED 0.71
Compound (SMILES): Cc1nn(CCCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: WGWRDPDTKTUFPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 395.43, ALogP 3.77, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccn2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AZNSWMOAXXYNFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cc1nn(Cc2cccnc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: VTQVJOGBGHAJPW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccncc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PDVABSXJIQYWMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: FQMFTUCSUZPVDH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.44, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): Cc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: JGAKOXMSUKTZLQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.44, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1nn(CCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: NNXVNEVQUIYSKU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.4, ALogP 5.34, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: SCVQQVJDGZGNKY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): Cc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: HUPHQPAIUGUHQA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.39, ALogP 3.91, HBA 5, HBD 1, PSA 79.94, QED 0.75
Compound (SMILES): Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YPCPZZOTKIPGMW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.39, ALogP 3.62, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): Cc1nn(CC(F)(F)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PEKALRYAPXRXBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AXLNGHICNRTHMP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.42, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: OGSPIWHEYKHMLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: DVVVOLSRHWJCHV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Mus musculus
UniProt: Q9DC28
Assay: Inhibition of GST-tagged mouse CK1delta transcription variant 1 mutant expressed in Escherichia coli at 15 degC for 14 hrs using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.39, ALogP 4.74, HBA 8, HBD 3, PSA 127.46, QED 0.32
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: KIXUMWAIYCKDQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: SMLSSWCSSCTQSJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.32, ALogP 3.2, HBA 5, HBD 2, PSA 79.48, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: GUWQZSKMUJFZMM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.4, ALogP 5.44, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CCO
InChIKey: QAVRQLXVMMTXOP-NILLWRJDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 572.8, ALogP 5.26, HBA 5, HBD 1, PSA 33.19, QED 0.54
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MSWAYBGFOQYASG-SXEIMUORSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 602.87, ALogP 5.55, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(CC=C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)[C@H](CC)C2)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: IJIRRGHTZSHFPY-SKYHGZCBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 654.94, ALogP 6.66, HBA 3, HBD 1, PSA 26.71, QED 0.27
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CC
InChIKey: KBVQIFPNHGTIQV-NILLWRJDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.8, ALogP 6.29, HBA 4, HBD 0, PSA 12.96, QED 0.43
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MCBVXLOPMMJBLS-SXEIMUORSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 586.87, ALogP 6.58, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: AARSEFXVCWMMKV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.86, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: FITQSJBSXMDHOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: GPCRScan assay: inhibition of SERT
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.55, ALogP 3.56, HBA 6, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: YCWLFLYOMFXNRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in CHO.K1 cells co-mixing the compound and PGD2 by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.51, ALogP 2.59, HBA 5, HBD 2, PSA 105.47, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: OMVOUBZSSLHWBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 30 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 486.52, ALogP 2.74, HBA 6, HBD 2, PSA 114.7, QED 0.5
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
InChIKey: PVIRIKDEWLWATL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 30 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.56, ALogP 3.37, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
InChIKey: PMFDRULHDRRWFP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 393.4, ALogP 3.53, HBA 6, HBD 2, PSA 108.85, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-QGZVFWFLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) expressed in HeLa cells after 3 mins by calcium flux/FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.17
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KSKYRXFKNPXFGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 2.24, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
InChIKey: PTOPXBFSXASLNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.4, ALogP 2.72, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2cn1
InChIKey: GMLKJSOWCKBKLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 331.38, ALogP 1.98, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: RDSJJFGKRCBYRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 330.4, ALogP 2.58, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)cc2c1
InChIKey: ICYHTLOSQWNNMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.41, ALogP 3.19, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): NCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: PCKDJQQSQGGVGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.36, ALogP 2.54, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): NCCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: OXPOHIHQSLOUFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 2.93, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CN1CCN(c2nc(-c3ccc4[nH]ncc4c3)nc3ccccc23)CC1
InChIKey: XLVYXNBKLGHFLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 2.92, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: RONPUQMRCFZQLJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: DDMRLRAWRUJYNZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: VZABYWQCSHQAKX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: VHKSBRCYWXHCJN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nnc2-c2ccccc2)nc1OC
InChIKey: KZINBRKBWMRIRW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIKey: XCQCUCGCJIZYMG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 439.52, ALogP 5.07, HBA 5, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)nc1OC
InChIKey: WHZWFYAFOHLVJV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 4.6, HBA 8, HBD 1, PSA 112.26, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2sc(-c3cncc(C)c3)nc2-c2cccc(F)c2)nc1OC
InChIKey: QOVRVPPOUBJAPI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.66, HBA 7, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2F)nc1OC
InChIKey: UNLHGMHBQYXFKE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC
InChIKey: WLCJVFXNGJWJGY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccn2)nc1OC
InChIKey: FZPFVKGNKBZUEW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnccn2)nc1OC
InChIKey: OJJNSRCTOROYOQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccnnc2)nc1OC
InChIKey: RFGLOWYLXMEGML-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC
InChIKey: UJMDATBPVONIEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 1, PSA 99.12, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCOCC2)nc1OC
InChIKey: UVTFIBZHHOMFBJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 2.63, HBA 8, HBD 1, PSA 98.7, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCCC2)nc1OC
InChIKey: PETCVTGFELAAJK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 3.39, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCC2)nc1OC
InChIKey: XAASINBHSOGOIV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3, HBA 7, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnn(C)c2)nc1OC
InChIKey: NEZSNFBWSKANAD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.19, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC
InChIKey: VSOUDUXMPUHJEU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.52, ALogP 3.92, HBA 8, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC
InChIKey: CKTWQGHVNRYNCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.91, ALogP 4.2, HBA 7, HBD 1, PSA 99.12, QED 0.44
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-VYJAJWGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VSWDTAUHSHNDKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of purified human N-terminal His-tagged PK-M1 by LDH-coupled continuous assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 305.34, ALogP 4.34, HBA 2, HBD 2, PSA 74.72, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: IKNZTCAURQRTCY-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: MWPKBYPHINXLGS-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: AIHHSLLQSRUQIA-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: DQVUCDBOFDTXMU-LALXJTNGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 624.64, ALogP 6.75, HBA 7, HBD 1, PSA 85.28, QED 0.08
Compound (SMILES): O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: MMNHYWPAMYAKGY-SIOBRPEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 485.58, ALogP 2.47, HBA 6, HBD 3, PSA 94.39, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: HKIHGXVMQLQUIN-LBWTYPISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 499.61, ALogP 2.51, HBA 6, HBD 3, PSA 94.39, QED 0.57
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC
InChIKey: WFZZPLAPENBNIY-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.5, ALogP 3.85, HBA 6, HBD 1, PSA 55.85, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC
InChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin) expressed in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
InChIKey: HCVDCGIODJNTBK-XXBGQOOISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.84, ALogP 4.29, HBA 8, HBD 4, PSA 174.64, QED 0.24
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PVHRDHQISONLPC-WHKHFNMHSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 4002.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): COc1cc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cnc2N)cc(OC)c1OC
InChIKey: ZPKLGSLFCKFOCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.5, ALogP 3.4, HBA 7, HBD 2, PSA 112.77, QED 0.59
Compound (SMILES): CNC1(C)[C@H]2CC[C@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-VFXVZZSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChRs expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced Ca+2 influx measured for 90 sec by FLIPR analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@@H]1CNC[C@H]2C1
InChIKey: RNOBTWYQAWEZHH-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Partial agonist activity at rat alpha4beta2 nAChR
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1cncc(N2CCCNCC2)c1
InChIKey: LYMBELAAKZROPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of alpha4beta2 nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 211.7, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.76