lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: CYBITNCPJFQMIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of full length human Nav1.5 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 535.94, ALogP 5.45, HBA 9, HBD 2, PSA 133.23, QED 0.29
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) by PatchXpress method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
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: Electrophysiology Assay: Cells: The hNav1.7 expressing HEK-293 cells were plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DMEM culture media (Mediatech, Inc., Herndon, Va.) and incubated in a 5% CO2 incubator at 37° C. CuItured cells were used approximately 12-48 h after plating.Electrophysiology: On the day of experimentation, the 35 mm dish was placed on the stage of an inverted microscope equipped with a perfusion system that continuously perfuses the culture dish with fresh recording media. A gravity driven superfusion system was used to apply test solutions directly to the cell under evaluation. This system consists of an array of glass pipette glass connected to a motorized horizontal translator. The outlet of the shooter was positioned approximately 100 μm from the cell of interest.Whole cell currents were recorded using the whole-cell patch clamp configuration using an Axopatch 200B amplifier (Axon Instruments, Foster City Calif.), 1322A A/D converter (Axon Instruments) and pClamp software (v. 8; Axon Instruments) and stored on a personal computer. Gigaseals were formed and the whole-cell configuration was established in voltage clamp mode, and membrane currents generated by hNav1.7 were recorded in gap-free mode. Borosilicate glass pipettes have resistance values between 1.5 and 2.0 MΩ when filled with pipette solution and series resistance (<5 MΩ) was compensated 75-80%. Signals were sampled at 50 kHz and low pass filtered at 3 kHz.Voltage Protocols: After establishing the whole-cell configuration in voltage clamp mode, two voltage protocols were run to establish: 1) the holding potential; and 2) the test potential for each cell.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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-mediated androsterone metabolism in human A549 cells assessed as 5alpha-androstane-3alpha, 17beta-diol after 24 hrs by LC/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.45, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): Cc1onc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QGSPHUIMQUAWQC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 990 nM (pChEMBL 6)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Inhibition of GST-tagged human CK1gamma3 expressed in Escherichia coli using using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
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 rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.4, ALogP 5.44, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: AARSEFXVCWMMKV-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 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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 = 794.33 nM (pChEMBL 6.099999904632568)
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 PGD2-stimulated CHO.K1 cells preincubated for 15 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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 60 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 60 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
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-QGZVFWFLSA-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 > 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) expressed in CHOK1 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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 > 1000 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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay
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)ncc2-c2ccccc2)nc1OC
InChIKey: DDMRLRAWRUJYNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin)
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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-c2nccs2)nc1OC
InChIKey: VSOUDUXMPUHJEU-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 = 1986 nM (pChEMBL 5.699999809265137)
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: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells by FLIPR assay
Measurement: IC50 = 1789 nM (pChEMBL 5.75)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 52.7 nM (pChEMBL 7.28000020980835)
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 (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4
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): 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 inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 3.84 nM (pChEMBL 8.420000076293945)
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 = 562 nM (pChEMBL 6.25)
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), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChRs (unknown origin) assessed as inhibition constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cells
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 low affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 211.7, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: CYBITNCPJFQMIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of full length human Nav1.1 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -40 mV by automated voltage clamp analysis
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 535.94, ALogP 5.45, HBA 9, HBD 2, PSA 133.23, QED 0.29
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: Radioligand Binding Assay: 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 preformed 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 uM 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, pH7.4 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.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
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), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 alpha (SINGLE PROTEIN), Bos taurus
UniProt: P67827
Assay: Inhibition of GST-tagged bovine CK1alpha expressed in Escherichia coli using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: AARSEFXVCWMMKV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 PGD2-stimulated CHO.K1 cells preincubated for 30 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 120 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 120 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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-QGZVFWFLSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin) expressed in CHOK1 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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 = 995 nM (pChEMBL 6)
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 > 1000 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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
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: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay
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)ncc2-c2ccccc2)nc1OC
InChIKey: DDMRLRAWRUJYNZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
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-c2nccs2)nc1OC
InChIKey: VSOUDUXMPUHJEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.95 nM (pChEMBL 8)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
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 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
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: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) expressed in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): CNC1(C)[C@H]2CC[C@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-VFXVZZSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChRs (unknown origin) assessed as inhibition constant
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H] epibatidine from alpha3beta4 nAChR (unknown origin) expressed in HEK293 cells
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): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: CYBITNCPJFQMIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of full length human Nav1.2 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -35 mV by automated voltage clamp analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 535.94, ALogP 5.45, HBA 9, HBD 2, PSA 133.23, QED 0.29
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 inactivated state of recombinant human NaV1.7 R1608A mutant expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential after 20 mins by Qube384 automated voltage clamp method
Measurement: IC50 = 27350 nM (pChEMBL 4.559999942779541)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79