lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCP(=O)(CC)Cc1cccc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIKey: SDIHBLAEKOVFRY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.5, ALogP 6.15, HBA 4, HBD 2, PSA 72.19, QED 0.36
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: CERSBPFQTQSOCX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.51, ALogP 5.52, HBA 5, HBD 2, PSA 81.42, QED 0.28
Compound (SMILES): COP(C)(=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: LQMKPARCMBEMRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.41, ALogP 4.43, HBA 5, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccc(Cl)cc3)cc12
InChIKey: HNOFZUCEULARCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.77, ALogP 4.35, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3O)cc12
InChIKey: IAOUMGUALHWWEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.32, ALogP 3.41, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): COc1ccccc1Cc1cc2c(OC)cc(C)cc2oc1=O
InChIKey: OTEMHRZNNDODDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccc(Cc2cc3c(OC)cc(C)cc3oc2=O)cc1
InChIKey: OZRLYIYCLOJIFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(C)cc3oc2=O)c1
InChIKey: HTEXDGOVTRCXOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccccc1Cc1cc2c(OC)cccc2oc1=O
InChIKey: PUMXCXWQMAPHFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.32, ALogP 3.4, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): c1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIKey: IQZVBBALTJFFCB-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 227.31, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): c1ccc2cc(CO[C@@H]3CCNC3)ccc2c1
InChIKey: IQZVBBALTJFFCB-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 227.31, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIKey: KZMOSMDAUNHNBH-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 252.32, ALogP 2.59, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): Fc1ccc2cc(CO[C@@H]3CCNC3)ccc2c1
InChIKey: LMGLVWVNPWWAAK-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 245.3, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCN(C1CCNCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QBEXADKSFJNYHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 318.44, ALogP 2.6, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCCCN(C1CCNCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BGQYUSCFJWWBHR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 346.5, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: SYDFANRJNFCVKV-GDKKVTFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 443.55, ALogP 2.78, HBA 4, HBD 4, PSA 102.58, QED 0.5
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GXKIGKDMKQQKJN-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.53, ALogP 2.97, HBA 4, HBD 3, PSA 91.58, QED 0.58
Compound (SMILES): F[C@@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIKey: CNANVGDNJVODAU-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 320.45, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): FC1CCN(Cc2ccc(OCCCN3CCCC3)cc2)CC1
InChIKey: HFIUBCONEIWSRO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 320.45, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): F[C@@H]1CCN(Cc2ccc(OCCCN3CCCC3)cc2)C1
InChIKey: KFCAEZIVWPWJSG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 306.43, ALogP 3.1, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): FC1CCN(CCCOc2ccc(CN3CCCC3)cc2)CC1
InChIKey: NOVXNVWIQSWMMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 320.45, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): FC1(F)CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: RIONPKRWAPSZLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 352.47, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): BrC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: VWGQGECZADCOLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.39, ALogP 4.3, HBA 3, HBD 0, PSA 15.71, QED 0.51
Compound (SMILES): COc1cccc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XMSNLWSZWZJHBU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.27, ALogP 4.39, HBA 4, HBD 0, PSA 51.48, QED 0.84
Compound (SMILES): COc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CYANSKHXCRJRPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.27, ALogP 4.69, HBA 3, HBD 0, PSA 42.25, QED 0.83
Compound (SMILES): COc1ccc(C)cc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CSJBXXQQAHUMKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 307.27, ALogP 4.69, HBA 3, HBD 0, PSA 42.25, QED 0.83
Compound (SMILES): COc1ccc(CO)cc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IUDWLWLSWMQDHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 323.27, ALogP 3.87, HBA 4, HBD 1, PSA 62.48, QED 0.93
Compound (SMILES): CCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RCVUQHFHSBQKIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 321.3, ALogP 5.08, HBA 3, HBD 0, PSA 42.25, QED 0.79
Compound (SMILES): Cc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)c(O)c1
InChIKey: JNVXGMYPPRIDPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.24, ALogP 4.38, HBA 3, HBD 1, PSA 53.25, QED 0.89
Compound (SMILES): CC(C)N(C)c1nc2cc(-c3noc(COCc4ccc(Cl)cc4)n3)ccc2[nH]1
InChIKey: VVUPQDFEMRMCAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.89, ALogP 4.83, HBA 6, HBD 1, PSA 80.07, QED 0.47
Compound (SMILES): CN(C)CCOc1ccc(-n2ccn(-c3ccc(Oc4ccccc4)cc3)c2=O)cc1
InChIKey: BQPFUKPRNWNYNF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 415.49, ALogP 4.36, HBA 6, HBD 0, PSA 48.63, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1OCc1cc(C(=O)NCCO)cc(N2CCOCC2)n1
InChIKey: HWBOIVHQYYAQGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.43, ALogP 1.67, HBA 6, HBD 2, PSA 83.92, QED 0.75
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(Cl)c1
InChIKey: XQWKNLJIWOTOKT-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 504.51, ALogP 4.7, HBA 5, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: DPEPTMJCOMLASO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 437, ALogP 6.26, HBA 2, HBD 1, PSA 15.27, QED 0.45
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(N2CCc3ccccc3C2)CC1
InChIKey: WDJOREDQQVTCKC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.89, ALogP 4.5, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(N2CCCC2)CC1
InChIKey: HAFIWCOXOQIRQQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.82, ALogP 3.54, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C=CCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: HMGZMUZOGXYLPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 327.45, ALogP 3.83, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): C=CCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: VURWOOBWLSMJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.48, ALogP 4.22, HBA 5, HBD 0, PSA 29.77, QED 0.63
Compound (SMILES): CN1CCC(COc2nc3sccc3n3cccc23)CC1
InChIKey: JEMRIHCHTREYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 301.42, ALogP 3.27, HBA 5, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CCCN1CCC(COc2nc3sccc3n3cccc23)CC1
InChIKey: BJWMHMIHCAESMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 329.47, ALogP 4.05, HBA 5, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2oc1=O
InChIKey: JXUJVKNPEQUAAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.27, ALogP 4.06, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: RYYPYTSGWXNKDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: CCRNXJJERVYHEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.32, ALogP 3.61, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: BIOLFVSCKKADAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.35, ALogP 4.17, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: MISJYZJMFQOBPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.33, ALogP 3.22, HBA 5, HBD 1, PSA 85.61, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: UVIDYPCYACCLOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCc1cccnc1
InChIKey: YUGYFUOJZVHTHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 477.53, ALogP 6.27, HBA 6, HBD 2, PSA 94.31, QED 0.23
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: KFGDGDXWTSPQRB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.49, ALogP 6.08, HBA 5, HBD 2, PSA 81.42, QED 0.34
Compound (SMILES): CCOP(C)(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: YCZQPIPSISTQIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.47, ALogP 5.69, HBA 5, HBD 2, PSA 81.42, QED 0.38
Compound (SMILES): COP(C)(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BPMHDNJABBOROI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.44, ALogP 5.3, HBA 5, HBD 2, PSA 81.42, QED 0.43
Compound (SMILES): CC(C)P(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)C(C)C
InChIKey: IOURSVZYUGYLLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.55, ALogP 6.93, HBA 4, HBD 2, PSA 72.19, QED 0.31
Compound (SMILES): COc1ccc(Cc2cc3c(OC)cc(C)cc3oc2=O)c(OC)c1
InChIKey: SOMLEGUAILPIRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 340.38, ALogP 3.72, HBA 5, HBD 0, PSA 57.9, QED 0.66
Compound (SMILES): COc1ccccc1Cc1cc2c(OC)ccc(C)c2oc1=O
InChIKey: WYBABKIXNZERSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccccc1Cc1cc2c(C(C)C)ccc(C)c2oc1=O
InChIKey: LETCVVHTUNUZFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): COc1ccc(Br)c2oc(=O)c(Cc3ccccc3)cc12
InChIKey: OPRKTEJKHGVKBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.19, ALogP 4.15, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c2cc(Cc3ccccc3)c(=O)oc12
InChIKey: PFSLDHWSUPFZPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.38, ALogP 4.82, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): Cc1cc2c(C(C)C)ccc(C)c2oc1=O
InChIKey: FWQVSIMNEDPTRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 3.53, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CN([C@@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZCVDRKAWDMMKKP-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 290.39, ALogP 1.82, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCN([C@@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PEOZAOHZZSCNEV-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 304.42, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CN([C@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZCVDRKAWDMMKKP-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 290.39, ALogP 1.82, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCCCN([C@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: HLQQIEZMTRFYMO-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.47, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CN(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: MLXZSGRSLJXYNT-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.35, ALogP 2.63, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: OZOVADGYFYTOAE-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.43, ALogP 3.66, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: MLXZSGRSLJXYNT-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 240.35, ALogP 2.63, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): ClC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: WCOBILHKIXKZCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 350.93, ALogP 4.14, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CS(=O)(=O)OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: AWJRAHLZDXQGMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 410.58, ALogP 2.88, HBA 6, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: DSRZHYGLARQICV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc(O)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: WBMFXRZCHSUGAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 293.24, ALogP 4.38, HBA 3, HBD 1, PSA 53.25, QED 0.89
Compound (SMILES): COc1cccc(F)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QCNNYHRGOJVTJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cells assessed as inhibition of DHT-induced response
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 311.23, ALogP 4.52, HBA 3, HBD 0, PSA 42.25, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4c(F)cccc4F)c3s2)cc1
InChIKey: HGZQTJZFKROIJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.45, ALogP 3.5, HBA 8, HBD 3, PSA 122.89, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccccc4)c3s2)cc1
InChIKey: VFKYFVARGWUQHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.47, ALogP 3.22, HBA 8, HBD 3, PSA 122.89, QED 0.47
Compound (SMILES): Cn1cc(CCN2CCCC2)c2ccc(-n3ccc4nc(-c5ccc(Cl)cc5)sc4c3=O)cc21
InChIKey: AAMWNCYHHIFEER-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 489.04, ALogP 5.9, HBA 6, HBD 0, PSA 43.06, QED 0.31
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: WUOVBRPWEZTIPN-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R by [35S]GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1OCc1cc(C(=O)NO)cc(N2CCOCC2)n1
InChIKey: JJTTYSKPHJJDFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 361.37, ALogP 2.06, HBA 6, HBD 2, PSA 83.92, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1OCc1cc(C(N)=O)cc(N2CCOCC2)n1
InChIKey: NVHHPSXYWLJSOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 2.04, HBA 5, HBD 1, PSA 77.68, QED 0.9
Compound (SMILES): CCOC(=O)c1cc(COc2ccc(F)cc2C)nc(N2CCOCC2)c1
InChIKey: YYAUUBAJYKASQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.41, ALogP 3.12, HBA 6, HBD 0, PSA 60.89, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1OCc1cc(C(=O)O)cc(N2CCOCC2)n1
InChIKey: VQBFRRZTUCYEPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 346.36, ALogP 2.64, HBA 5, HBD 1, PSA 71.89, QED 0.9
Compound (SMILES): CCOC(=O)c1cc(CNc2ccc(F)cc2C)nc(N2CCOCC2)c1
InChIKey: NZTCAAOXNBKKDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 3.15, HBA 6, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NC/C2=C/CCCCCC2)CC1
InChIKey: YJVLVRJBNDZAOW-UBKPWBPPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.94, ALogP 5.31, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NC2CCCCC2)CC1
InChIKey: ZSDWATVWDWRZEL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.87, ALogP 4.37, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NCC2CCCCC2)CC1
InChIKey: PBIJAWXLPNVFHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.9, ALogP 4.61, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC1(C)C2CC=C(CNC3CCN(Cc4ccc(Cl)cc4F)CC3)C1C2
InChIKey: KDBSMYAJFIQLSS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.95, ALogP 5.03, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): CN1C2CCC1CC(NC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIKey: FPGDJTQXXKYMSU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.92, ALogP 3.66, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): CCCCN1CCC(COc2nc3sccc3n3cccc23)CC1
InChIKey: HVKXJPUDFKVGSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.5, ALogP 4.44, HBA 5, HBD 0, PSA 29.77, QED 0.66
Compound (SMILES): CCCCCN1CCC(COc2nc3sccc3n3cccc23)CC1
InChIKey: MAYTXUYJEQILBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.52, ALogP 4.83, HBA 5, HBD 0, PSA 29.77, QED 0.57
Compound (SMILES): C=CCN1CCC(COc2nc3sccc3n3cccc23)CC1
InChIKey: HZJDZQOHUZXRFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 327.45, ALogP 3.83, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): Cc1csc2nc(OCCCN3CCCCC3)c3cccn3c12
InChIKey: CEQAFGRUCFGESC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.47, ALogP 4.11, HBA 5, HBD 0, PSA 29.77, QED 0.66
Compound (SMILES): CCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: AGRWERLWTNBCHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 329.47, ALogP 3.97, HBA 5, HBD 0, PSA 29.77, QED 0.73
Compound (SMILES): CSc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: AHNZZEDQUVBETI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 311.36, ALogP 3.77, HBA 4, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIKey: NBXFKAVYIKTFOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 283.26, ALogP 3.18, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: IMGLCZZPWOJMLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 309.28, ALogP 2.74, HBA 4, HBD 2, PSA 96.61, QED 0.73
Compound (SMILES): O=C(Cl)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: WHYQJUSKJVBKQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 327.72, ALogP 3.42, HBA 4, HBD 1, PSA 76.38, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: QJBHODZBXYTRMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 343.36, ALogP 2.45, HBA 5, HBD 1, PSA 93.45, QED 0.74
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc2ccccc2oc1=O
InChIKey: NUJGUJHBLMSFBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): CCOP(=O)(CNCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIKey: SDFJPCASBWGULI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 473.54, ALogP 5.56, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(-n2c(O)nnc2Sc2ncc([N+](=O)[O-])s2)cc1
InChIKey: PWPAEPVDSKUANZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.34, ALogP 2.4, HBA 11, HBD 1, PSA 150.11, QED 0.53
Compound (SMILES): COc1cc(Br)cc2cc(C)c(=O)oc12
InChIKey: PLJYWBJREDUJSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.09, ALogP 2.87, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): CC1(C)Oc2c(cccc2-c2ccccc2)C=C1C=O
InChIKey: NUFISYBFIBOVBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 4.11, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1ccc(Br)c2c1C=C(C(C)=O)C(C)O2
InChIKey: GKSOYHKQOWLPIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.15, ALogP 3.21, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C1C2=Cc3ccccc3OC2CC/C1=C\c1ccccc1O
InChIKey: MUEAZARQGKQKKJ-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.98, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCOC(=O)/C(=C/C=C/c1ccccc1)C(=O)Oc1c(C2SCCS2)ccc2c1C=CC(C)(C)O2
InChIKey: HKHBYZIJGZFDIT-KJMLGPIDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 6.46, HBA 7, HBD 0, PSA 61.83, QED 0.11
Compound (SMILES): CCCCN(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: UAUSBXOENIHVFX-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 282.43, ALogP 3.8, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): c1ccc2cc(CN(C3CCC3)C3CCNCC3)ccc2c1
InChIKey: WDAYPJKNBZKLPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(OCC3CCNC3)ccc2c1
InChIKey: FXQBHPKGRGPIKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 227.31, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#Cc1ccc2cc(OC[C@H]3CCNC3)ccc2c1
InChIKey: PYEILVKGQDUINV-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 252.32, ALogP 2.7, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): N#Cc1ccc2cc(OC[C@@H]3CCNC3)ccc2c1
InChIKey: PYEILVKGQDUINV-CYBMUJFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 252.32, ALogP 2.7, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): c1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: MUOXAGUZMVATIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 241.33, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): N#Cc1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: SHJHTXWKDLOBQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): NCC(NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: TWYNGDRSMHRPSY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): NCC(NC(=O)c1ccc(-c2c[nH]c3ncccc23)s1)c1ccccc1
InChIKey: XGVJSYKODLTBGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): NCC(NC(=O)c1cc(-c2ccnc3[nH]ccc23)cs1)c1ccccc1
InChIKey: FRSCXNVIGBMZPG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: DYMOFCTVBPZWIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5)CC3)cccc2n1
InChIKey: XQAYTEUNMDESNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5C)CC3)cccc2n1
InChIKey: FVOMJILQPSVRHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc21
InChIKey: XWFYCUBZTUUOJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Cl)c4)c3s2)cc1
InChIKey: LGNHZHXEPGBZSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.92, ALogP 3.87, HBA 8, HBD 3, PSA 122.89, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Br)c4)c3s2)cc1
InChIKey: DXXVAXOWZWEBHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.37, ALogP 3.98, HBA 8, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIKey: QMAYPCNOXVCKRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 3, PSA 122.89, QED 0.42
Compound (SMILES): Cc1cccc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)c1
InChIKey: DKCJHJKLYAZBHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.5, ALogP 3.53, HBA 8, HBD 3, PSA 122.89, QED 0.46
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ccc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1
InChIKey: VFIWBFWFIJFCCD-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 470.52, ALogP 4.93, HBA 6, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CCC(N1CCN(CCc3ccc(F)cc3)CC1=O)C2
InChIKey: XWZAXTGZXFCRFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.6, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): COc1cc(-c2cnc3[nH]c(-c4ccc(Cl)cc4)cn3c2=O)ccc1OCCN1CCCC1
InChIKey: XHJXOLDXDWHOFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.95, ALogP 4.49, HBA 6, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): COc1cc(-n2nnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CC[C@@H](O)C1
InChIKey: AEMKVXCCHGLFJH-MRXNPFEDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.94, ALogP 3.74, HBA 8, HBD 1, PSA 80.48, QED 0.51