lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1c2ccc(OC(=O)NC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: SRVYFUQBPJZPMS-BDYUSTAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.6, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1c2ccc(OC(=O)NCC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: OSMWANBXVVPETF-XCZPVHLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.62, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: NDFXSHIIGXVOKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK3alpha using biotin-CREB peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.32, ALogP 4.25, HBA 9, HBD 4, PSA 160.57, QED 0.16
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccc(OC)c2)cc1
InChIKey: HGOPLFLDDUEUQT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccnc2)cc1
InChIKey: IJGDAJQBJGDGGV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccccc1C1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
InChIKey: ITSUYDAMIKCGTI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.53, ALogP 4.22, HBA 7, HBD 1, PSA 70.19, QED 0.43
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: DAWHMMINFGNTOI-NRFANRHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human recombinant ERbeta LBD expressed in HEK293 cells assessed as inhibition of 0.3 nM estradiol-induced transcriptional activation after 16 to 18 hrs by GAL4-dependent luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.56, ALogP 4.68, HBA 3, HBD 2, PSA 58.36, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1CCc1ccc(Cl)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)C1
InChIKey: WNRJGWUXSJSETO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 488.39, ALogP 5.47, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: BVUXZTCWRGPZCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 489.38, ALogP 4.94, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: JUYSXIYGRKHDAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 426.88, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: DDZCJKFKMNVESZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: CVCPNOHIUOTCKW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.65, ALogP 5.04, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: FBBKGMWMRVADFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.68, ALogP 5.43, HBA 4, HBD 1, PSA 40.51, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC(C)C)c3C)CC2)c1C
InChIKey: NPPZKYSUKSUQHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.7, ALogP 5.68, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(N4CCCCC4)c3C)CC2)c1C
InChIKey: WKVATBBYNLTZNW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 513.73, ALogP 5.14, HBA 5, HBD 1, PSA 43.75, QED 0.42
Compound (SMILES): O=C(Nc1ccc(O)cc1Cl)c1cc(NC2CCCCC2)ncn1
InChIKey: JCXGHZCWAHCYGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.82, ALogP 3.83, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)c1cc(NC2CCCCC2)ncn1
InChIKey: PKLFLJGKAZIGNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.43, ALogP 3.01, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): Cc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1
InChIKey: OYUCOYCEJWDVQK-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of delta5 desaturase in human HepG2 cells assessed as [14C]eicosatrienoic acid to [14C]arachidonic acid conversion pretreated 15 mins before [14C]eicosatrienoic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.42, ALogP 4.57, HBA 7, HBD 0, PSA 64.28, QED 0.63
Compound (SMILES): CC(C)=Cc1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIKey: VELGTNXAZBFHRD-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 300 nM 1,25-(OH)2D3-induced transcriptional activation after 16 to 18 hrs by GAL4-dependent luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 357.54, ALogP 4.91, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Nc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: GBTTZGWAWLULIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.9, ALogP 4.24, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: JLEJUISXFAAYMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 489.34, ALogP 4.38, HBA 5, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(=O)c2ccc(Cl)cc2)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: BALBNZIEZPXHTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 454.89, ALogP 3.73, HBA 5, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: XDNBAFMOGNLWMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 426.88, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C
InChIKey: XXLRZXFIYXHDKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 524.68, ALogP 6.15, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(Cc4ccccc4)c3C)CC2)c1C
InChIKey: CTOTVDSIFQCUNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 520.72, ALogP 6.07, HBA 4, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC4CCCCC4)c3C)CC2)c1C
InChIKey: IXUUTRACMVUZJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 526.77, ALogP 6.6, HBA 4, HBD 1, PSA 40.51, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
InChIKey: OSXWBQNYKRPINE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.48, ALogP 2.85, HBA 6, HBD 3, PSA 113.08, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PRBXNWSQINCCHE-YKKXUYLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inhibition of loperamide-stimulated [35S]-GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 760.94, ALogP 2.91, HBA 8, HBD 6, PSA 191.32, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: RADODKJLZRLHCQ-IWWWZYECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inhibition of loperamide-stimulated [35S]-GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: Kd = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 875.04, ALogP 1.14, HBA 10, HBD 8, PSA 249.52, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC/C=C/CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QUUTWUNCRLZYFR-WDNYOLFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inhibition of loperamide-stimulated [35S]-GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 815.03, ALogP 4.25, HBA 8, HBD 6, PSA 191.32, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN(CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BBPYIFGRDIJHBN-DIGKZBRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inhibition of loperamide-stimulated [35S]-GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1197.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: PRNBTKYAMOLYOE-SULQXJCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inhibition of loperamide-stimulated [35S]-GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1368.65
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIKey: LDSMDBADLINLQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.46, ALogP 3.82, HBA 4, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: XIYQXYGLUJTURF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 92600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 392.44, ALogP 3.51, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: VGACSWBJQLLJFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OHODDACZFUFQDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 471.43, ALogP 5.24, HBA 3, HBD 2, PSA 51.37, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: YIHQDWZWZRGAIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.46, ALogP 5.25, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: ABKFNWSCLGGDOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.49, ALogP 5.73, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: QQGJOZLAJLPARG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.51, ALogP 6.12, HBA 4, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PPJCGPOASWRIPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.57, ALogP 3.23, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): O=C(O)Cc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: ACFQRXVIUVXHIY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6XKD3
Assay: Inhibition of rat CRTH2 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 434.42, ALogP 5.37, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccccc1
InChIKey: QJLGFFLAFOTCJD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: MNOOVRNGPIWJDI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of CFTR in nonpermeabilized human T84 cells assessed as inhibition of forskolin and IBMX-induced chloride current by short-circuit current analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 438.49, ALogP 4.11, HBA 7, HBD 1, PSA 74.1, QED 0.45
Compound (SMILES): Nc1nc2c(C(=O)N3CCOCC3)nnn2c2ccccc12
InChIKey: BOKJRPZPDJRUTN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.31, ALogP 0.33, HBA 7, HBD 1, PSA 98.64, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2cccc(Cl)c2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: WDIGSRHNXAUUCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: DENVPCYEFJNAEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 74800 nM (pChEMBL 4.125999927520752)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1C
InChIKey: ATLCLKVCFGVILG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 > 57700 nM (pChEMBL 4.238999843597412)
Descriptors: MW 420.49, ALogP 4.13, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)c1C
InChIKey: IGKMFPAARDLTHI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in IL1-beta treated human FF cells assessed as blockade of SnCl2-mediated PGH2 to PGF2alpha conversion after 50 mins by ELISA
Measurement: IC50 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 420.49, ALogP 4.13, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1CC(C)C
InChIKey: UGVUMCKWYHNQJG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.54, ALogP 6.37, HBA 4, HBD 1, PSA 40.51, QED 0.33
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIKey: GMJFBSUIRRLORG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 554.57, ALogP 5.83, HBA 5, HBD 1, PSA 43.75, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: HUDVPJBZHXPMCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 565.52, ALogP 6.84, HBA 4, HBD 1, PSA 40.51, QED 0.24
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cc(NC2CCCCC2)ncn1
InChIKey: UGDQLQZVEPFUKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.4, ALogP 3.35, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCOc2cccc(F)c2)c1
InChIKey: OIQGPVIYDCPJQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.49, ALogP 1.93, HBA 6, HBD 3, PSA 81.43, QED 0.54
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCC(F)c2cccc(F)c2)c1
InChIKey: NOLWAWWUERSXHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 390.48, ALogP 2.56, HBA 5, HBD 3, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIKey: IRAITVAESBBILD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-AXTSPUMRSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-CURLCGPBSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-XFWSIPNHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of maltase by HPLC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-BDEFQLHKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-AATLWQCWSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-XLFJCWSCSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): O=P([O-])(O)OC1C=C(c2ccccc2F)Nc2cc3c(cc21)OCO3.[Na+]
InChIKey: NLEBTODLZLKBMC-UHFFFAOYSA-M
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by enzyme assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.25, ALogP 3.17, HBA 5, HBD 3, PSA 97.25, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IRRGBCHOFRYUCB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 377.53, ALogP 4.44, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QRGYLEAVFDZUPV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.49, ALogP 3.9, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSQYTGQRPMLWHV-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Binding affinity to NMUR2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 4.89, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2cc(Cl)ccc2Cl)CC1
InChIKey: CYXNIKYYBOULLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DZTIBAZROYTGNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1
InChIKey: SSRCYGATNWFTBJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: RERBOKHPWNZETI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): S=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PRXRWYXQNGJSFH-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Binding affinity to NMUR2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 407.63, ALogP 4.99, HBA 2, HBD 1, PSA 18.51, QED 0.72
Compound (SMILES): CCCCNC(=O)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FFHUYSBLLHFVAT-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Binding affinity to NMUR2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 4.29, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YPWZEKADXUREJG-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Binding affinity to NMUR2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.83, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2c(Cl)cccc2Cl)CC1
InChIKey: FXIHNXHABMIRJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Br)cc2F)CC1
InChIKey: UGUGGNFIJUTHKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 474.42, ALogP 5.34, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(F)cc2Cl)CC1
InChIKey: OKSNOSDSHBATTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.97, ALogP 5.23, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KZWBOZADOZKUCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 11956 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.42, ALogP 4.55, HBA 5, HBD 1, PSA 46.51, QED 0.84
Compound (SMILES): CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
InChIKey: CHNUNORXWHYHNE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 345.23, ALogP 4.22, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: OBLWMYNSTHSSDS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.49, ALogP 5.72, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: XJPZZAAKTVLITO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 9693 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.38, ALogP 6.01, HBA 7, HBD 3, PSA 110.75, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: AYZBGELVIWCHIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.52, ALogP 5.01, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2C(C)(C)C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SHMSECDXWNWTEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.59, ALogP 5.39, HBA 8, HBD 3, PSA 123.64, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: UTAJHKSGYJSZBR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: NXGSOYKUJRXNDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta receptor expressed in HEK293 cells co-transfected with GAL4 by transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.49, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LOWUDHVVHHIQKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.92, ALogP 4.75, HBA 8, HBD 3, PSA 123.64, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: INIPJCMUHKXHJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 616.65, ALogP 6.19, HBA 9, HBD 3, PSA 123.22, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JDFGIOCJMJJUNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.63, ALogP 6.06, HBA 8, HBD 3, PSA 110.75, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: YCGAVAFYTUFYPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.52, ALogP 4.3, HBA 8, HBD 4, PSA 139.43, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SAMCEVLBPWDZMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 495.59, ALogP 4.73, HBA 9, HBD 3, PSA 128.57, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2Cl)CC1
InChIKey: KXTIIOOGQPWWGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 596.14, ALogP 5.49, HBA 9, HBD 3, PSA 117.23, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PPCDZYRDXIKRDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.74, ALogP 4.4, HBA 11, HBD 3, PSA 135.05, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: YQPHBBQBBMIYLO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 601.64, ALogP 5.47, HBA 9, HBD 3, PSA 117.23, QED 0.23
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: HTEUQPWFMDGLKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 615.66, ALogP 5.86, HBA 9, HBD 3, PSA 117.23, QED 0.21
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
InChIKey: JQTRPSHLFTZYHC-SESVXGAZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at estrogen receptor beta ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.52, HBA 2, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
InChIKey: QJRNEHJGTLWRJJ-BVYMYZFFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 4.31, HBA 2, HBD 3, PSA 56.25, QED 0.66
Compound (SMILES): CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: RAOCRURYZCVHMG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.27, ALogP 2.53, HBA 4, HBD 2, PSA 76.24, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIKey: KNHQCAPUHAYVMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 2702 nM (pChEMBL 5.570000171661377)
Descriptors: MW 522.92, ALogP 6.79, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): COc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: VEXPKIRCYBYITI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 6.15, HBA 7, HBD 2, PSA 93.96, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN)ncn1
InChIKey: KIMGPUJDZNAMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 546.56, ALogP 5.51, HBA 8, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN)ncn1
InChIKey: PTWXGAHPCIQUHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 560.58, ALogP 5.9, HBA 8, HBD 4, PSA 122.78, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN)ncn1
InChIKey: GMIVUSAKVGKIOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 574.61, ALogP 6.29, HBA 8, HBD 4, PSA 122.78, QED 0.14
Compound (SMILES): CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: REDBMKRPRFVCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: UOJUQBSCCIRCHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 602.66, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: FITNUKNIUJHPPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCC2COCCN2)ncn1
InChIKey: XPIADKIXMMYTSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 630.67, ALogP 6.32, HBA 9, HBD 4, PSA 118.02, QED 0.13