lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Br)c2cccnc2c1O
InChIKey: JFZKUTKMFFXTCO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.33, ALogP 4.9, HBA 6, HBD 2, PSA 114.59, QED 0.27
Compound (SMILES): COc1cc(NC(=O)C2COc3ccccc3C2)c(F)cc1-c1cn[nH]c1
InChIKey: CUMAJJLNPKZLIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: DNAXPHDUUNPFLH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.49, ALogP 3.21, HBA 5, HBD 2, PSA 79.48, QED 0.63
Compound (SMILES): CN(C)CCOc1cc(NC(=O)C2COc3ccccc3C2)ccc1-c1cn[nH]c1
InChIKey: FVLLJKAXYYICBC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.49, ALogP 3.21, HBA 5, HBD 2, PSA 79.48, QED 0.63
Compound (SMILES): COc1cccc2c1OCC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)C2
InChIKey: YSIXJCKVXKCSGR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: FESVVZJQPFPEKJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@H]2CC[C@@H](CO)CC2)c(C)c1
InChIKey: XJCCBRZZXRQADD-ISCCLHIJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 517.63, ALogP 5.39, HBA 4, HBD 5, PSA 127.76, QED 0.29
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC3(CC2)OCCO3)c(C)c1
InChIKey: PXLOSBDARKDVEX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 545.64, ALogP 5.53, HBA 5, HBD 4, PSA 125.99, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIKey: ZYHGLTOSKWXGQM-PMERELPUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 6.56, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F
InChIKey: GXBHQIVODVYSBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 262.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.77, ALogP 6.03, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIKey: MDVQABZPIQBGMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIKey: XDPPUMRTRIEFJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 449.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.77, ALogP 6.03, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cccc(F)c1
InChIKey: UNEWEJDSFZFHCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIKey: FKFLVZYWXOJIMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.61, ALogP 5.96, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIKey: GLIAUYWGMWDHTB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.61, ALogP 5.66, HBA 5, HBD 1, PSA 96.8, QED 0.47
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: HNWJYTHSCUOIGR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 499.03, ALogP 6.31, HBA 4, HBD 1, PSA 87.57, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: SPPHMCFCJZXICI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 532.58, ALogP 6.67, HBA 4, HBD 1, PSA 87.57, QED 0.4
Compound (SMILES): CCCCCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O
InChIKey: RRGNMMCPENDBLC-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.51, ALogP 5.64, HBA 3, HBD 1, PSA 54.37, QED 0.56
Compound (SMILES): CCCCCCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O
InChIKey: ASBWHEMURPCGOO-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.54, ALogP 6.03, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RNFRBKRXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CNC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F
InChIKey: ZBDRKUGDFBDQJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.49, ALogP 5.06, HBA 7, HBD 1, PSA 74.61, QED 0.39
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(NCc3cc(F)cc(F)c3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: WDHMIVYBPPHCDV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.44, ALogP 3.48, HBA 8, HBD 3, PSA 115.8, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(F)cc3F)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XDLVCBLTMLRXEL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.44, ALogP 3.48, HBA 8, HBD 3, PSA 115.8, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(NCc3ccco3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: KQLMFPACBDBFHV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.42, ALogP 2.79, HBA 9, HBD 3, PSA 128.94, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4
InChIKey: LMZHAKUXAHOCST-VNTMZGSJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.89, HBA 7, HBD 0, PSA 74.3, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4n3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: LCRCEEDFIKPZGH-UHFFFAOYSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 564.5, ALogP 6.12, HBA 7, HBD 2, PSA 101.15, QED 0.25
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JRVIABLHHDFKSO-UHFFFAOYSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 582.34, ALogP 6.88, HBA 6, HBD 2, PSA 88.26, QED 0.25
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: GNURRCJPQXKFTN-HNRBIFIRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 568.81, ALogP 6.63, HBA 4, HBD 2, PSA 56.84, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1
InChIKey: XLNMHVBRWVMJDC-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.62, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@H](C)N1
InChIKey: JAZXUPQDNGHUCB-SZPZYZBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.61, ALogP 4.71, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccncc2)c1=O.Cl
InChIKey: CGPDDBVQKRLDKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2cccnc2)c1=O.Cl
InChIKey: VKQVTDFFIZYXPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccn2)c1=O.Cl
InChIKey: IEFGJPQIXIAFPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): COc1cc(Nc2nc(NCc3nc4ccccc4[nH]3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: YAHDMQIBYYGVOS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 458.48, ALogP 3.08, HBA 9, HBD 4, PSA 144.48, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: ZIAAOWBXSQBCFH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.54, ALogP 1.85, HBA 10, HBD 4, PSA 175.96, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: AVBQIXRIBVZIBA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.55, ALogP 2.6, HBA 10, HBD 3, PSA 149.94, QED 0.32
Compound (SMILES): COC(=O)c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HWKDAXVZOSNIPQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 476.49, ALogP 2.99, HBA 10, HBD 3, PSA 142.1, QED 0.31
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3F)CC1)C(=O)C2
InChIKey: ZSBAUNAHYMLNTH-BFUOFWGJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.5, ALogP 3.09, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12
InChIKey: XKAXPZKYFSNGLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): COc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1OC
InChIKey: DUUFBBCUYUGAGL-UHFFFAOYSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 573.5, ALogP 5.59, HBA 8, HBD 2, PSA 106.72, QED 0.27
Compound (SMILES): NC(=O)Cc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: VERLAOOJIQFLMM-UHFFFAOYSA-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 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 570.5, ALogP 4.6, HBA 7, HBD 3, PSA 131.35, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)cc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: CSOGHQWVYFPNHC-UHFFFAOYSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 547.89, ALogP 6.22, HBA 6, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): COc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: ZMTXJXXFTLOROB-UHFFFAOYSA-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 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 543.48, ALogP 5.58, HBA 7, HBD 2, PSA 97.49, QED 0.3
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)C[C@H](C)N1
InChIKey: MAAFRGFJCFJJAS-SZPZYZBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.06, ALogP 5.39, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)CS(=O)(=O)c3ccccc3)cc2)C[C@H](C)N1
InChIKey: OQGNJLWZKFTRPB-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.68, ALogP 3.97, HBA 5, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): CC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: JRBPFIYRAOCGAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.37, ALogP 1.08, HBA 7, HBD 1, PSA 94.16, QED 0.6
Compound (SMILES): Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)[nH]1
InChIKey: SOHDIYAJIQVATR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 1.02, HBA 5, HBD 2, PSA 87.95, QED 0.58
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: QUMHJHHGEFMRTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.36, ALogP 0.49, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: XTUSDSICDXFRIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 0.88, HBA 7, HBD 2, PSA 97.32, QED 0.56
Compound (SMILES): C=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ZLQOFPCKCSYVKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 1.68, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XLQAOMGZOHXTTH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 462.47, ALogP 2.9, HBA 9, HBD 4, PSA 153.1, QED 0.29
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(C(N)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: FOOUPIPJXNYTGX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.48, ALogP 2.3, HBA 9, HBD 4, PSA 158.89, QED 0.3
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CO)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: MQPRYPLDZSYDOO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.48, ALogP 2.69, HBA 9, HBD 4, PSA 136.03, QED 0.31
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CC(=O)OC(C)(C)C)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: ODGKOKWUUQQWAV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.6, ALogP 4.09, HBA 10, HBD 3, PSA 142.1, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: KFJCXIOVAGJCKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 344.44, ALogP 2.89, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): Cn1nnnc1Sc1c[nH]c2cccc(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)c12
InChIKey: BUSNTZZXCDQEGI-UHFFFAOYSA-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 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.42, ALogP 3.09, HBA 10, HBD 2, PSA 131.86, QED 0.38
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccccc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: AGISCJRTWDREIL-UHFFFAOYSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 513.45, ALogP 5.57, HBA 6, HBD 2, PSA 88.26, QED 0.34
Compound (SMILES): Cn1c(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)nc2ccccc21
InChIKey: YJHQZSSSVNHKBJ-UHFFFAOYSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 567.5, ALogP 5.46, HBA 8, HBD 2, PSA 106.08, QED 0.27
Compound (SMILES): Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)on1
InChIKey: XDZZEIOBAUKKMP-OYRHEFFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.6, ALogP 4.03, HBA 5, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIKey: SWCSHYFRURDRBU-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.65, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): C#CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HZBVRTIFGBGPJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 1.13, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: DRLUVSBLMFMBQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP 1.06, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCN(C)C)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: ZWDJWTWWEXUUCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 1.06, HBA 7, HBD 1, PSA 80.33, QED 0.57
Compound (SMILES): Cc1cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc2n1C(C)CO
InChIKey: CWLRKKMZXCWJEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.05, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): CCn1c(C)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12
InChIKey: WZJQITZITRNABL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.52, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CC(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: PFQHUUDPALIKDR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.49, ALogP 2.83, HBA 9, HBD 4, PSA 153.1, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CC(N)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: YZRJMIJZGFZGBK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.51, ALogP 2.23, HBA 9, HBD 4, PSA 158.89, QED 0.27
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(C)cc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: HIUOBVZAMRNLCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.34, ALogP 8.61, HBA 5, HBD 0, PSA 56.74, QED 0.2
Compound (SMILES): COc1cccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c1
InChIKey: GBRIGBCLDOALBE-UHFFFAOYSA-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 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.47, ALogP 4.26, HBA 8, HBD 2, PSA 131.63, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: BYUUDBWKUWBVNY-UHFFFAOYSA-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 556.57, ALogP 4.32, HBA 6, HBD 2, PSA 122.4, QED 0.31
Compound (SMILES): COc1cc2c(cc1O)CCN1CC=C3C=C[C@H](OC)C[C@]321
InChIKey: BDIVMECULLJBMU-KSSFIOAISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 75 mins by liquid scintillation spectrometry
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.37, ALogP 2.37, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIKey: AOHCBEAZXHZMOR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.31, ALogP 0.54, HBA 2, HBD 1, PSA 55.92, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: YGTZEUKLDBWBIS-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.67, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: VRZJRRFRFQRESG-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 501.65, ALogP 5.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1
InChIKey: ZQBXYQUUWVYTEK-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 482.67, ALogP 5.25, HBA 4, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(Cl)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: UCGDJSGANNJRLB-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 517.12, ALogP 5.91, HBA 4, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): CCCn1c(=O)c2c(nc3n(CC)c(C)cn23)n(Cc2ccccc2)c1=O
InChIKey: ABHYOLCRTCYDDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.4, HBA 7, HBD 0, PSA 66.23, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CCC)c1=O
InChIKey: FTVPXIKSAVTJOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.63, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O
InChIKey: ZMSOKXUTNKJYQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 3.12, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(C)c1=O
InChIKey: UKMQTJFZUOZSRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 0.88, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)[nH]1
InChIKey: UCRWKJWWUYKFAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP -0.48, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccncn4)c4ccccc43)cc1C2
InChIKey: BBWASBWDVJQKBD-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.49, ALogP 1.24, HBA 8, HBD 2, PSA 131.22, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCSCC4)c4ccccc43)cc1C2
InChIKey: WMTYFICXHNNNJD-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.6, ALogP 2.53, HBA 7, HBD 2, PSA 105.44, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: SSPKJOYJIAOUSU-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Nc1n[nH]c2ccc(Br)cc12
InChIKey: OMPYFDJVSAMSMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): Nc1n[nH]c2cc(Br)ccc12
InChIKey: WLDHNAMVDBASAW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4Cl)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: CHAQPVKBWOTJMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.2, ALogP 9.61, HBA 5, HBD 0, PSA 56.74, QED 0.18
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: ZLXUGRLMNDAXDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.78, ALogP 9.34, HBA 5, HBD 0, PSA 56.74, QED 0.19
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LRFBRLUSFJKRKZ-UHFFFAOYSA-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 589.48, ALogP 5.34, HBA 6, HBD 2, PSA 122.4, QED 0.26
Compound (SMILES): CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: FSYXVLMRBONNFA-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 513.66, ALogP 5.41, HBA 4, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)cc1C1CC1
InChIKey: RRQKYBRIIQLPRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIKey: OGBMWKQQWRTZMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.27, ALogP 5.31, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN3C(=O)C4(CCOCC4)c4ccccc43)cc1C2
InChIKey: MGYGQVKAZWNFAF-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.52, ALogP 1.74, HBA 5, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): CN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: RHPFRSVVYGFARI-IEXUWNMDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 536.61, ALogP 2.91, HBA 8, HBD 2, PSA 117.51, QED 0.48
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DTBUEBKOQDXNFV-BXTJHSDWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccccc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: JNKHUNSIDZYTDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.38, ALogP 8.77, HBA 5, HBD 0, PSA 43.6, QED 0.2
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(OC)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: OQFPWQARGWWEKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.41, ALogP 8.78, HBA 6, HBD 0, PSA 52.83, QED 0.18
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(C)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PJHPUCIKQGSILS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.41, ALogP 9.08, HBA 5, HBD 0, PSA 43.6, QED 0.19
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: WNZHBEMIOXRMIO-UHFFFAOYSA-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 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.57, ALogP 4.32, HBA 6, HBD 2, PSA 122.4, QED 0.31
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: XCSLRYGWAPFQHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.83, ALogP 4.65, HBA 4, HBD 2, PSA 63.25, QED 0.75