lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: JOWYVJZEPBOMSV-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 573.35, ALogP 5.43, HBA 4, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZXYKWXOELKVFQP-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 606.26, ALogP 6.46, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VTYAPRPONJCFAM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 571.82, ALogP 5.8, HBA 4, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: NZCUOOWQAWCQOB-VZUCSPMQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 571.82, ALogP 5.8, HBA 4, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: LXNKUNKMYYJPKD-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 547.47, ALogP 5.62, HBA 5, HBD 4, PSA 130.69, QED 0.2
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: PDDCXLRXZGFYCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: QKVZOWPLOFOSQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.3, ALogP 3.73, HBA 7, HBD 1, PSA 86.92, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1
InChIKey: RWUVXOBBTQTDLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.43, ALogP 2.97, HBA 8, HBD 1, PSA 96.15, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: UDLCSCAETZRITG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.39, ALogP 2.93, HBA 7, HBD 1, PSA 90, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: RJRNIYNYPSVEPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.83, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
InChIKey: MCQOPISOSREHDL-GIEZCARCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.51, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCCC4)c3n2)cc1
InChIKey: AUPCSHZFYYOJPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.65, ALogP 4.46, HBA 8, HBD 2, PSA 100.44, QED 0.37
Compound (SMILES): CN(C)CCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: JKYVJQWMGYWEPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.65, ALogP 3.13, HBA 9, HBD 3, PSA 112.47, QED 0.27
Compound (SMILES): CN1CCN(CCn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: PJNNGEPEBZKRBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 541.66, ALogP 3.22, HBA 9, HBD 2, PSA 103.68, QED 0.37
Compound (SMILES): CCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)c(F)c1
InChIKey: SMCAMLBVPBWGKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.37, ALogP 2.29, HBA 4, HBD 4, PSA 113.01, QED 0.35
Compound (SMILES): CCCCCc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: VYKOHCADRJRQNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.92, ALogP 4.47, HBA 4, HBD 4, PSA 113.01, QED 0.28
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: BAPITVWOROYTDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.45, ALogP 3.26, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)cc1
InChIKey: WRWMRVMIRWYQQO-VZUCSPMQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.36, ALogP 5.29, HBA 4, HBD 1, PSA 83.55, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: RZWWSHIRKIGVTP-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 593.46, ALogP 6.37, HBA 5, HBD 1, PSA 83.55, QED 0.26
Compound (SMILES): CCCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: FCQXBWILDPXQBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 228.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 317.4, ALogP 3.54, HBA 8, HBD 0, PSA 61.15, QED 0.54
Compound (SMILES): CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: JWEVOFQLEUHFBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 303.37, ALogP 3.15, HBA 8, HBD 0, PSA 61.15, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: HHGORBANVQEXRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 448.28, ALogP 3.69, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: NBXZRVOKYGLZDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.41, ALogP 2.94, HBA 8, HBD 1, PSA 99.23, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: XVNWEFTXOFISQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 414.39, ALogP 2.84, HBA 9, HBD 1, PSA 133.14, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)n3n2)cc1
InChIKey: BHIAMMOJJASTFP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 4.17, HBA 9, HBD 0, PSA 107.51, QED 0.32
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: KYVLHNVULSKMIS-PAUUBVRYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.54, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCNCC4)c3n2)cc1
InChIKey: GNYQXZOLUIPGGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.63, ALogP 2.88, HBA 9, HBD 3, PSA 112.47, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1
InChIKey: NLKBXYZEDAMSSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.51, ALogP 2.97, HBA 8, HBD 3, PSA 117.43, QED 0.41
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
InChIKey: GMASZVAHNYVURN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 624.67, ALogP 4.77, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
InChIKey: ABOUWUWXUJHANF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 610.64, ALogP 4.43, HBA 8, HBD 3, PSA 116.65, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: UMANUGUGHDROEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 622.65, ALogP 4.53, HBA 8, HBD 2, PSA 107.86, QED 0.33
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: QRQHRPXNUZROOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 650.71, ALogP 5.31, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21
InChIKey: PIBYKCQZEFWRSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 556.67, ALogP 3.89, HBA 8, HBD 3, PSA 116.65, QED 0.29
Compound (SMILES): CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: QOPDQIJAEIICJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 568.68, ALogP 3.99, HBA 8, HBD 2, PSA 107.86, QED 0.36
Compound (SMILES): CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc21
InChIKey: ZUZKIBPSJJPLFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 554.65, ALogP 3.64, HBA 8, HBD 3, PSA 116.65, QED 0.33
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)c(F)c1.F
InChIKey: FWSQKUFKMUUSSA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 441.44, ALogP 3.4, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): CCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIKey: SPYWTTPKTMFRKZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.43, ALogP 3.54, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIKey: ULMHODUJXJVNJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.44, ALogP 3.4, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1Cl
InChIKey: HZVGZOQMJPNOFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.89, ALogP 3.92, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: AAYVABSRCANGGE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 572.51, ALogP 5.41, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: WSTIXFZMRLYBCK-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 554.52, ALogP 5.27, HBA 4, HBD 1, PSA 83.55, QED 0.26
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: FFMXUNLIUHLEMS-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 587.43, ALogP 6.3, HBA 4, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): CCCCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: QHFYRCHXHNWYCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.43, ALogP 3.93, HBA 8, HBD 0, PSA 61.15, QED 0.53
Compound (SMILES): C=CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: NCNRJOXPEWXOGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 315.38, ALogP 3.32, HBA 8, HBD 0, PSA 61.15, QED 0.43
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccccc1
InChIKey: DTOKGNWGWMEHFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 47.96 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.42, ALogP 4.12, HBA 8, HBD 0, PSA 61.15, QED 0.45
Compound (SMILES): Fc1ccc(-n2c(=S)sc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIKey: VQKFHYCWGRTRIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.41, ALogP 4.26, HBA 8, HBD 0, PSA 61.15, QED 0.44
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(Cl)cc1
InChIKey: PJHIANAJWSDAOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 385.86, ALogP 4.77, HBA 8, HBD 0, PSA 61.15, QED 0.41
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1cccc(Cl)c1
InChIKey: ZECJRTTZUOTJLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 385.86, ALogP 4.77, HBA 8, HBD 0, PSA 61.15, QED 0.41
Compound (SMILES): Cn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: JOZDSZQTJWNAIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.94, ALogP 4.82, HBA 8, HBD 0, PSA 98.28, QED 0.32
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1
InChIKey: VSWCOBIDKGRDKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.51, ALogP 4.64, HBA 7, HBD 1, PSA 90, QED 0.39
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12)c1ccccc1
InChIKey: PCEGTWAEMUHEIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 538.41, ALogP 5.4, HBA 7, HBD 1, PSA 90, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: MTMOVZKSTQOGHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.42, ALogP 2.86, HBA 7, HBD 1, PSA 90, QED 0.52
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: HSGLTPLGLIYMNU-OLJFDCSVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 7.88 nM (pChEMBL 8.102999687194824)
Descriptors: MW 456.58, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: WBSPNPVOFBRUKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.37, ALogP 2.75, HBA 3, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNC4)cc3)nc12
InChIKey: AJHYSGSNCMPGLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 306.37, ALogP 2.41, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: FOGFSNYHDLKAID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.4, ALogP 3.1, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O
InChIKey: NRSOKUKPKITAQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.44, ALogP 3.88, HBA 5, HBD 4, PSA 122.24, QED 0.35
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)COP(=O)(O)O
InChIKey: DZBUZOQYHZEZEQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.88, ALogP 4.53, HBA 5, HBD 4, PSA 122.24, QED 0.32
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O
InChIKey: GBCJASGKMQEDNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.91, ALogP 4.32, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIKey: UISRQTRAIGWARZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 475.45, ALogP 3.8, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: GWUVCALZIGPECU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 390.5, ALogP 1.91, HBA 6, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O)cc1
InChIKey: KEFWITBOOMNVKL-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.5, ALogP 1.61, HBA 7, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2OC)cc1
InChIKey: PKPANRDLMZAJPM-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 420.53, ALogP 1.92, HBA 7, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2F)cc1
InChIKey: WHTOKCOXLADFOJ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 408.49, ALogP 2.05, HBA 6, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: KFZLGIUUXIFPQJ-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.99, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)cc1
InChIKey: IQKLMJUDPLRATQ-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.53, ALogP 5.14, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PVEFJNQDIIDFGY-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 552.99, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccccc1I
InChIKey: AQCYYAZSOFCFLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.31, ALogP 4.72, HBA 8, HBD 0, PSA 61.15, QED 0.27
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(I)cc1
InChIKey: QJCMFRSKBIEYMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 477.31, ALogP 4.72, HBA 8, HBD 0, PSA 61.15, QED 0.27
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: VZVVPDLBYXFYCO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.41, ALogP 3, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: SOLAKJOEVYUONT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.86, ALogP 3.51, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: VRVDXRJXVUQQEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 462.31, ALogP 3.62, HBA 7, HBD 1, PSA 90, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)Cc4ccccc4)n3n2)cc1
InChIKey: HUOOJHJWYIJSMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.87, HBA 8, HBD 1, PSA 99.23, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: OSCYHTCDAZYCLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.4, ALogP 2.75, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): CC(C)N1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: PDFSCOZKVDOMRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.45, ALogP 3.87, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): CC(C)N1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: FHHGATHULHNWHK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 348.45, ALogP 3.53, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc12
InChIKey: RJRQJZUWLRXDTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.4, ALogP 3.14, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3)nc12
InChIKey: RJIYGYHNEKRSTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.4, ALogP 2.8, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: YITNXPJPZVLMFC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.46, ALogP 4.19, HBA 5, HBD 4, PSA 122.24, QED 0.34
Compound (SMILES): C=P(O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIKey: WEYWOPITACEWLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506, ALogP 5.12, HBA 6, HBD 4, PSA 95.94, QED 0.21
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIKey: ARGUPDFFGZRWBD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 477.49, ALogP 4.38, HBA 5, HBD 4, PSA 113.01, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: VHPWZRKILUBNOT-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 404.53, ALogP 2.22, HBA 6, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZKPZKVITIGSNAY-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 424.95, ALogP 2.56, HBA 6, HBD 4, PSA 90.15, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2ccc(O)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: UOPBIEFIBACYKU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 406.5, ALogP 1.61, HBA 7, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: OLJWQPOMVIDBJC-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.53, ALogP 1.92, HBA 7, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: ZRLDSLVOXWXKGN-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 450.55, ALogP 1.92, HBA 8, HBD 4, PSA 108.61, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: QHIXDDSNNSRLKC-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 979.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.38, ALogP 5.49, HBA 5, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: RMABTHGRUWJYLD-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 720.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 558.43, ALogP 4.54, HBA 4, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HBQSKGKZQVEGBQ-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 251.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 540.44, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): CCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: LOPKZCKYRROVIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.29, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F
InChIKey: QLZRAJAUJHVGPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 443.26, ALogP 5.03, HBA 3, HBD 1, PSA 42.23, QED 0.45
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VDHXRGDGOVVIMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.35, ALogP 5.27, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): CCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WPXRSSQLGMFIPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 445.4, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): CCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: GGIXBIVLYUNLOM-JIWYJQEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 45 mins in presence of 0.5 M bovine serum albumin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 593.71, ALogP 4.78, HBA 5, HBD 1, PSA 86.79, QED 0.45
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CCC(C)(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: XPXVRXYTAFCHFC-YFTHUZBXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 639.81, ALogP 5.5, HBA 6, HBD 1, PSA 86.79, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: HTFVOUCBMVLKAU-NTEUORMPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.57, ALogP 5.37, HBA 5, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: CLUSJXSTPWYKAM-NTCAYCPXSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.53, ALogP 4.82, HBA 5, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): C=CCSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: YTGKMTUROACZQB-DTQAZKPQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.57, ALogP 5.37, HBA 5, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)CC/C1=C\c1cccc(Br)c1
InChIKey: MQKBSTJEWWWOFG-KAVGSWPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(-n5cccc5)nc(N)c43)c2=O)cc1
InChIKey: MTDRATDYQYLXOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.43, ALogP 3.07, HBA 8, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIKey: RIMQNIZNDUNPQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.38, ALogP 2.59, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C(F)(F)F)nc(N)c43)c2=O)cc1
InChIKey: CEQZVMIHPFXAMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 377.35, ALogP 3.3, HBA 7, HBD 1, PSA 86.69, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C5CC5)nc(N)c43)c2=O)cc1
InChIKey: COVIJXPHVCANQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 349.42, ALogP 3.16, HBA 7, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: JQRNOMHSFFHVKD-AETZCSFFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.67, ALogP 6.9, HBA 5, HBD 1, PSA 63.99, QED 0.13
Compound (SMILES): C=CCNc1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: WGWRCKSVBVQJPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.45, ALogP 3.76, HBA 5, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): C=CCN(CC=C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: QFCTZNVFHZVUCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.51, ALogP 4.35, HBA 5, HBD 0, PSA 38.13, QED 0.33
Compound (SMILES): C=CCNc1ccc2nc(SCC=C)n(Cc3ccccc3)c(=O)c2c1
InChIKey: HORCLIXLGRGPLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.49, ALogP 4.32, HBA 5, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): C=CCSc1nc2ccc(N(CC=C)CC=C)cc2c(=O)n1Cc1ccccc1
InChIKey: RYURKAVMEWUSDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.55, ALogP 4.9, HBA 5, HBD 0, PSA 38.13, QED 0.27
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: KKTHHIRXFOJWCS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-GTEYUELZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1
InChIKey: BNOUVZFACHIVHD-JYFOCSDGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIKey: HNLBEOUOQMIQHF-YDWXAUTNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat laydig cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.4, ALogP 4.78, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccccc3)cnc12
InChIKey: DVAMQOUUXRPACP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 309.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIKey: NAXQMHFPIJJLAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.38, ALogP 2.29, HBA 8, HBD 1, PSA 95.92, QED 0.6
Compound (SMILES): Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)cnc12
InChIKey: QNIMPINSILUXLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.34, ALogP 2.42, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(Cl)cc3)cnc12
InChIKey: HZPLOPOZKSZUIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.8, ALogP 2.93, HBA 7, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(O)nc(N)c43)c2=O)cc1
InChIKey: ORHYLNXULCSECE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.35, ALogP 1.99, HBA 8, HBD 2, PSA 106.92, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(S)nc(N)c43)c2=O)cc1
InChIKey: LJGGUEQZSZKWTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.42, ALogP 2.57, HBA 8, HBD 2, PSA 86.69, QED 0.41