lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)c4ccc(I)cc4)cn3)[nH]c2n(CCC)c1=O
InChIKey: CCIQUWLWXAHDLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 573.39, ALogP 3.63, HBA 8, HBD 1, PSA 111.87, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4c(NC(=O)O)n(C)c(=O)n(C)c4=O)cc3)cc2n(CCC)c1=O
InChIKey: APNRVHUJZHKTDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 566.57, ALogP 1.73, HBA 11, HBD 3, PSA 179.42, QED 0.24
Compound (SMILES): O=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1
InChIKey: WQBUINHMZYLQHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 596.23, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIKey: PZHFCAIXAVDQAK-STQWGSIPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 560.71, ALogP 5.42, HBA 4, HBD 3, PSA 104.53, QED 0.24
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=S)N1c1ccc(Cl)cc1
InChIKey: AECDUWIGGSTJHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 2103 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.33, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccccc4)c3)cc2n(C)c1=O
InChIKey: GNYYZGRRHHJSGU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 404.43, ALogP 2.25, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: FCHFJDXLCKNCCS-XFDURZHPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 621.87, ALogP 4.9, HBA 5, HBD 4, PSA 133.63, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIKey: AJCHMQHPRWWZRF-AIGMYPEUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.68, ALogP 5.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)Nc1ccccc1
InChIKey: ZYSZYFXFIMNBOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 484.56, ALogP 4, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(C)c1=O
InChIKey: FTVRDQDWDBZPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic smooth muscle
Measurement: Kd = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 508.58, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: HNVPKMQKKJUCMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 454.5, ALogP 2.25, HBA 7, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CCCCC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: DISXAFLQNJTZHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.64, ALogP 5, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIKey: VMVZSPLWCGEHMQ-AIGMYPEUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 526.7, ALogP 5.22, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCCOC)c1=O
InChIKey: JBGOGLZYEKBTKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 401.42, ALogP 1.68, HBA 7, HBD 2, PSA 115.55, QED 0.53
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1
InChIKey: WRBBLEPHMMMJSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 502.23, ALogP 6.09, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIKey: WPGDHSTZOBGPJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 452.9, ALogP 2.58, HBA 6, HBD 2, PSA 98.12, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: YFBNYRAFLFBXLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.44, ALogP 2.07, HBA 6, HBD 2, PSA 98.12, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)c4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RAKPTCORSHLZMM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 572.4, ALogP 4.24, HBA 7, HBD 1, PSA 98.98, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)c(Br)c2n(CCC)c1=O
InChIKey: BEENGFUSXOBQDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.32, ALogP 3.2, HBA 6, HBD 2, PSA 106.32, QED 0.53
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O
InChIKey: QINAZTQESHGPEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.31, ALogP 0.7, HBA 6, HBD 2, PSA 106.32, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1ccccc1
InChIKey: LVGIASYHZSVGII-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Inhibition of human recombinant CypD extracted from Escherichia coli assessed as refolding of RNAase T1 by fluorescence based spectrofluorometry analysis
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 364.36, ALogP 4.21, HBA 5, HBD 2, PSA 106.39, QED 0.5
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(C#N)cc1
InChIKey: CZSIWCHSTUKTMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.46, ALogP 2.13, HBA 8, HBD 2, PSA 131.14, QED 0.45
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: CUKPDQSSXDAABM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 431.71, ALogP 6.36, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: MKSGIYQLOOWXQY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibitory activity against YOP protein tyrosine phosphatase
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.39, ALogP 4.15, HBA 6, HBD 1, PSA 98.86, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cccnc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: NDOUOJYZWZVNBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.5, ALogP 2.95, HBA 7, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccncc4)cc3)cc2n(CCC)c1=O
InChIKey: LEZSDKDMYVEWBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)n4ccc(N)n4)cc3)cc2n(CCC)c1=O
InChIKey: OBRLHFBUUWTVMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.5, ALogP 2.48, HBA 9, HBD 2, PSA 129.93, QED 0.42
Compound (SMILES): C=Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: BZJCMXLEGBDDGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells
Measurement: Ki = 1.003 nM (pChEMBL 9)
Descriptors: MW 226.3, ALogP 2.89, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): COc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1
InChIKey: HBDRSBZVRRBXMY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 349.36, ALogP 4.26, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: CFGDZHHUKZKWPM-FXLHSRMHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 655.88, ALogP 5.1, HBA 5, HBD 4, PSA 133.63, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: LUQWTUMHHVQVET-IOUGBZEOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 622.85, ALogP 4.94, HBA 5, HBD 4, PSA 127.84, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: KZQWOEXRMPURDP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibitory activity against YOP protein tyrosine phosphatase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 569.74, ALogP 9.38, HBA 5, HBD 1, PSA 89.63, QED 0.09
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCC)c1=O
InChIKey: WSNQHSNCMSARBG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.42, ALogP 2.44, HBA 6, HBD 2, PSA 106.32, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O
InChIKey: XWQUKWVNGUKKSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 357.37, ALogP 1.57, HBA 6, HBD 2, PSA 106.32, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)O)cc3)cc2n(CCC)c1=O
InChIKey: PMNVTYJKRYGRPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 2.83, HBA 6, HBD 2, PSA 106.32, QED 0.61
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)CC2C(=O)NCC#N)cc1
InChIKey: SVGXUGNWPUHTTJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 382.5, ALogP 4.94, HBA 3, HBD 1, PSA 52.89, QED 0.59
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21
InChIKey: BOAKPHNCXBGLGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.37, ALogP 1.57, HBA 6, HBD 2, PSA 106.32, QED 0.7
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3CCCOC)cc1
InChIKey: JMIICIZEKBOKPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.45, ALogP 1.67, HBA 8, HBD 1, PSA 104.55, QED 0.42
Compound (SMILES): COc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: NSSXLAQTZVKYHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 339.78, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-]
InChIKey: MDLHHOYFXIQIGQ-LLOHZTEESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.86, ALogP 2.29, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: CEFLYJWUMXCSCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 387.39, ALogP 1.18, HBA 8, HBD 1, PSA 104.55, QED 0.64
Compound (SMILES): NCCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: NMRKJTPVKAFIII-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 732.86, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.43
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: QDTWANUYGDJQMC-NHYWBVRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): O=C(NCCCn1ccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIKey: HDGVZUWMGHDPLU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Anchorage-independent growth of transformed NIH3T3 cells in soft agar
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 669.07, ALogP 5.12, HBA 6, HBD 2, PSA 95.39, QED 0.34
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: BSXSYORWCBQRQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.26, ALogP 5.71, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C1C(c2ccccc2)N(c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1
InChIKey: FWYLGZWGRACSJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 397.26, ALogP 5.71, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
InChIKey: ROASQEPZAKGACK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 486.16, ALogP 5.93, HBA 2, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): NCCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: RKRRCKUQQDVLGU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.07, ALogP 3.89, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(CC)c(=O)n3CCCOC)cc1
InChIKey: XJNVMLHWNUVXEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.47, ALogP 2.16, HBA 8, HBD 1, PSA 104.55, QED 0.39
Compound (SMILES): NCCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: UUAAZUKOEVNCRA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.97, ALogP 4.5, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ncccc4O)cc3)cc2n(CCC)c1=O
InChIKey: DRBWKAFKKDSUAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 477.52, ALogP 3.1, HBA 8, HBD 3, PSA 131.24, QED 0.34
Compound (SMILES): NCCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1
InChIKey: JNKNXEJLUBMMOQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.07, ALogP 3.89, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): NCCc1ccc(Oc2ccc(O)c(I)c2)cc1
InChIKey: HCYGDNGLWSZCCA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.17, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4c(NC(=O)O)[nH]c(=O)n(C)c4=O)cc3)cc2n(CCC)c1=O
InChIKey: PDFGJPCUSITVSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.54, ALogP 1.72, HBA 10, HBD 4, PSA 190.28, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)cc2n(CCC)c1=O
InChIKey: MKJDYAUCMPAWMT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: XIXDZWZPDINDFE-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.47, ALogP 2.18, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): NCCc1ccc(OCc2ccccc2)cc1
InChIKey: MKKMZZXGIORPMU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 227.31, ALogP 2.77, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): COc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1
InChIKey: OIGKCDATUYCETC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 323.33, ALogP 3.81, HBA 5, HBD 0, PSA 53.08, QED 0.57
Compound (SMILES): COc1ccc2cc(C(c3ccc(C#N)cc3)n3cncn3)oc2c1
InChIKey: JBMZMMJSVSGYOU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 330.35, ALogP 3.54, HBA 6, HBD 0, PSA 76.87, QED 0.57
Compound (SMILES): NCCc1ccc(OCCc2ccccc2)cc1
InChIKey: QLJSJIVUWMUMMG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 241.33, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): NCCc1ccc(OCCCc2ccccc2)cc1
InChIKey: WGNXMGAAUHGHEO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 255.36, ALogP 3.2, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): NCCc1ccc(OCCCCc2ccccc2)cc1
InChIKey: XCDYTUBZSSNKSO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 269.39, ALogP 3.59, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIKey: MAKMQGKJURAJEN-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.6, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccc2cc(C(O)(c3ccc(Cl)cc3)c3cccnc3)oc2c1
InChIKey: TWWWJBRBILYRPV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 365.82, ALogP 4.77, HBA 4, HBD 1, PSA 55.49, QED 0.57
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: OVUVNKDANCKDCK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.28, ALogP 2.69, HBA 3, HBD 2, PSA 55.48, QED 0.85
Compound (SMILES): NCCc1ccc(OCC(=O)c2ccccc2)cc1
InChIKey: XSJKCEYNHKPKTH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 255.32, ALogP 2.45, HBA 3, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1OCc1ccccc1
InChIKey: BZYCJZFLTTYKQH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 5.37, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-SANMLTNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIKey: JTBHFVSMJCSNFC-HZMBPMFUSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): Cc1cc(C)cc(COc2ccc(CCN)cc2)c1
InChIKey: XYTZWTMRMMCVOJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 255.36, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1cccc(COc2ccc(CCN)cc2)c1
InChIKey: FRLUDDJOWYFNNC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 257.33, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: TXULAHBZZCHUNL-LBPRGKRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of TS from Escherichia coli
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 459.48, ALogP 2.01, HBA 8, HBD 6, PSA 191.52, QED 0.28
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: QLKYHAQZBFWRHO-GJZGRUSLSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.44, ALogP 2.43, HBA 5, HBD 1, PSA 59.27, QED 0.93
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: LBRYJAAWKRWXCV-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 269.78, ALogP 3.17, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: YAYWMEPAZGIOAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.56, ALogP 3.83, HBA 7, HBD 0, PSA 67.15, QED 0.56
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: DSCGNFRKDRFCKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.59, ALogP 4.22, HBA 7, HBD 0, PSA 67.15, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Cl)cc1
InChIKey: HIWUQEXWRIIIKB-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 255.75, ALogP 2.83, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YSSXKLSQJQVUIG-UVTDQMKNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Bovine viral diarrhea virus (strain CP7) (BVDV) (Mucosal diseasevirus)
UniProt: Q96662
Assay: Inhibitory activity against BVDV NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.93, ALogP 3.43, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: VDOCSRQMNSSIHX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of TS from Escherichia coli
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.36, ALogP 2.87, HBA 7, HBD 3, PSA 130.96, QED 0.49
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Oc1ccccc1
InChIKey: KFXRFKRUMZXDFI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccc(F)cc3)nc2)cs1
InChIKey: SBMKNTAWWGNUEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-VQTJNVASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): NCCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: VRTFFYRVOATSBT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.07, ALogP 3.89, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): NCCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: KIXGKGGCXPSNDX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.97, ALogP 4.5, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: QTNCEBZYJGVYDL-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 270.77, ALogP 2.41, HBA 4, HBD 1, PSA 46.33, QED 0.37
Compound (SMILES): CSc1ccc(-c2ccccc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UXHICEINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): N#CCNC(=O)C1CC(F)(F)CCC1c1ccccc1-c1ccc(F)cc1
InChIKey: ZVLQAJSIMPOGGG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.39, ALogP 4.65, HBA 2, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): CCOc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIKey: FOKZOGSWMCKMLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 482.55, ALogP 3.35, HBA 8, HBD 0, PSA 76.38, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: MQSWXXOPQZUNCM-UVTDQMKNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  36670 nM (pChEMBL 4.435999870300293)
Descriptors: MW 394.47, ALogP 2.92, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(Cl)(Cl)CC2C(=O)NCC#N)cc1
InChIKey: GLZDKRQTDOWMEO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 433.4, ALogP 5.77, HBA 3, HBD 1, PSA 52.89, QED 0.37
Compound (SMILES): Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIKey: NZIPBDPDZPUDLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.53, ALogP 3.26, HBA 7, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CC(C)(C)c1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIKey: YVXCFLFONVBIJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.61, ALogP 4.25, HBA 7, HBD 0, PSA 67.15, QED 0.56
Compound (SMILES): CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1
InChIKey: DMYRIVYLLBJZLW-PZAFVPBJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.55, ALogP 3.73, HBA 5, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.37, ALogP 2.93, HBA 5, HBD 0, PSA 78.29, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: JJFJQFJFFVLMCX-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.41, ALogP 1.85, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): COc1cc(COc2ccc(CCN)cc2)cc(OC)c1
InChIKey: KKZXFKBMGKLSPP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 287.36, ALogP 2.78, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: HSJJCSVABNNXON-JSGCOSHPSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.37, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): NCCc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: YMXMVTIEFGIJHO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): OCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: NWGNKFQRSSQLAM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.16, ALogP 3.32, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Cc1cc(CCN)ccc1Oc1ccc(O)cc1
InChIKey: URYPTTOZTOPPDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 243.31, ALogP 2.99, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): NCCc1ccc(OCc2ccccc2)c(I)c1
InChIKey: BJUOCGIIRAUHDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.2, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: SIKRQHPHJUJQQN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.4, ALogP 2.28, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1
InChIKey: JVHKOVWMRXNVHN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.46, ALogP 2.14, HBA 5, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): NCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NSJVDMNNZOQWPO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 1, PSA 78.39, QED 0.65
Compound (SMILES): NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WDYBTWXDYUCILG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCCc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FTEBFGVQXRIGEG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.26, ALogP 3.46, HBA 2, HBD 1, PSA 35.25, QED 0.52
Compound (SMILES): NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: IFFRDFVDIMGZEB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibitory activity against YOP protein tyrosine phosphatase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.41, ALogP 3.6, HBA 6, HBD 2, PSA 115.65, QED 0.45
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1
InChIKey: DVDPXUAXIQAMEC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.4, ALogP 3.16, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCc1ccc(C(c2cc3ccc(OC)cc3o2)n2cncn2)cc1
InChIKey: BMDUQQUEADJMFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 333.39, ALogP 4.23, HBA 5, HBD 0, PSA 53.08, QED 0.55
Compound (SMILES): Oc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: GYGANQZOGPUYJF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 325.75, ALogP 4.02, HBA 5, HBD 1, PSA 64.08, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccccc1
InChIKey: BFAFBMJYAAHSML-DZGCQCFKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human Cathepsin K
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.42, ALogP 3.22, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-AREMUKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2cc3ccc(O)cc3o2)n2cncn2)cc1
InChIKey: IWSMNDKZZWPLBT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 316.32, ALogP 3.24, HBA 6, HBD 1, PSA 87.87, QED 0.63
Compound (SMILES): CCCCNCCc1ccc(OCc2ccccc2)cc1
InChIKey: KWUOSYBITGBPOS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.42, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
InChIKey: FQUPQQRFDMPEMK-LRDDRELGSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.36, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12
InChIKey: GEYWOYIZWUBCMC-ZBEGNZNMSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 302.35, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.89
Compound (SMILES): c1ccc(CNCCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XBGMECOKYONDPM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CN(C)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QCDHZIMKVZMFID-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 255.36, ALogP 3.37, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12
InChIKey: DJPQWKJCTULKTC-FZMZJTMJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 285.35, ALogP 2.2, HBA 4, HBD 1, PSA 58.22, QED 0.88