lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2sc(-c3cccc([N+](=O)[O-])c3)nn12
InChIKey: RXGOWNXDRJHZDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.89, ALogP 3.98, HBA 9, HBD 1, PSA 115.32, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc(S)n2N)s1
InChIKey: JLKHGQLTVZHANW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.43, ALogP 2.63, HBA 7, HBD 3, PSA 85.83, QED 0.51
Compound (SMILES): Nn1c(S)nnc1-c1sc(NC(=O)CCl)cc1-c1ccccc1
InChIKey: QZTJCAGUOSLOOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.87, ALogP 2.85, HBA 7, HBD 3, PSA 85.83, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-MFKMUULPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(=O)CS3)s1
InChIKey: KLEHZMSJCLNMTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.45, ALogP 2.81, HBA 7, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(=O)CS3)s1
InChIKey: KIJRIJFRVAOZCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.89, ALogP 3.03, HBA 7, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: ZZFRSAFCNPHDAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(C)CS3)s1
InChIKey: FMEOMSYWMHIHTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.48, ALogP 3.96, HBA 7, HBD 1, PSA 72.17, QED 0.76
Compound (SMILES): CC1=Nn2c(nnc2-c2sc(NC(=O)CCl)cc2-c2ccccc2)SC1
InChIKey: BDGXXQSVGFGVOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.92, ALogP 4.18, HBA 7, HBD 1, PSA 72.17, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(c2ccccc2)=C(c2ccccc2)S3)s1
InChIKey: RMEWJCSHDSUJKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.64, ALogP 6.81, HBA 7, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2NC(c2ccccc2)=C(c2ccccc2)S3)s1
InChIKey: MAIBFWJHQLEUMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.09, ALogP 7.03, HBA 7, HBD 2, PSA 71.84, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1
InChIKey: VCEUNJCUQFBRBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.54, ALogP 4.92, HBA 9, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1
InChIKey: MKNYSPZGSGBELV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.99, ALogP 5.13, HBA 9, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCC(=O)OCC)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: JFLWTONGCRBODS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 658.64, ALogP 2.62, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): NCC(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: APORIKJNLVVUNX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.35, ALogP 3.24, HBA 5, HBD 1, PSA 81.86, QED 0.8
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NELPQJZODQQQDO-ANYOKISRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.43, ALogP 4.27, HBA 5, HBD 1, PSA 81.86, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(=S)[nH]n23)s1
InChIKey: CQXNVBMFPGFTDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.49, ALogP 4.2, HBA 7, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3sc(=S)[nH]n23)s1
InChIKey: BHPSRJVTGHXOJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 5896 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.93, ALogP 4.42, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4ccccc4)nn23)s1
InChIKey: KMWYBWMCMDBJGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 417.52, ALogP 5.21, HBA 7, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YFQBFBATCINSHI-BGERDNNASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.47, ALogP 3.74, HBA 6, HBD 2, PSA 107.88, QED 0.44
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4ccccc4)nn23)s1
InChIKey: LDLLFYVEDBJIIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.96, ALogP 5.43, HBA 7, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn23)s1
InChIKey: SJJOSGWHLXBKSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.52, ALogP 5.11, HBA 9, HBD 1, PSA 115.32, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WGNKVNLUAVGKQK-MBMZGMDYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 565.61, ALogP 5.71, HBA 7, HBD 2, PSA 120.19, QED 0.2
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn23)s1
InChIKey: LBPVERPKZZCMIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.96, ALogP 5.33, HBA 9, HBD 1, PSA 115.32, QED 0.19
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OKHUDYOUNFDWEI-BGERDNNASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.44, ALogP 3.58, HBA 6, HBD 2, PSA 110.54, QED 0.52
Compound (SMILES): NCC[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: CMZGHUAWHDIMAC-OYKVQYDMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 403.42, ALogP 2.96, HBA 6, HBD 2, PSA 107.88, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KIDDMZJRFUKWAI-ZPWCZAOQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 416.46, ALogP 4.66, HBA 5, HBD 1, PSA 81.86, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H](N)CCCCN)cc1
InChIKey: HQZHIDQSFIHLEB-SKCDSABHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.58, ALogP 3.66, HBA 8, HBD 4, PSA 166.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc1
InChIKey: NZXXSPTYMKQRAI-CYZZXXEPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 679.71, ALogP 5.63, HBA 9, HBD 4, PSA 178.39, QED 0.12
Compound (SMILES): NCCCC[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DOUNIZVUDJWDSG-QSAPEBAKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.52, ALogP 4.83, HBA 6, HBD 2, PSA 107.88, QED 0.32
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WGVTXAVYDDKERH-CQTOTRCISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 613.65, ALogP 6.8, HBA 7, HBD 2, PSA 120.19, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FIZLAMUFFLKTOQ-MXNUGYDDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 464.5, ALogP 5.75, HBA 5, HBD 1, PSA 81.86, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FIZLAMUFFLKTOQ-VONFDHPCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.5, ALogP 5.75, HBA 5, HBD 1, PSA 81.86, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2c3ccccc3CN2C(=O)[C@@H](N)CCCCN)cc1
InChIKey: MKKBABAOGFLBRQ-MBCWZBCWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 593.62, ALogP 4.75, HBA 8, HBD 4, PSA 166.08, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2c3ccccc3CN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc1
InChIKey: PSUKRKRXCDLYAY-FXGUBZCASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 727.76, ALogP 6.72, HBA 9, HBD 4, PSA 178.39, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: BDKKUJXOTBQXCJ-KSURNLQHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 578.61, ALogP 5.67, HBA 7, HBD 3, PSA 140.06, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: BDKKUJXOTBQXCJ-SVCRPZOUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 578.61, ALogP 5.67, HBA 7, HBD 3, PSA 140.06, QED 0.26
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: GMAJNYRLILNPJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJAKASJNDYDJES-RRPNLBNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.67, ALogP 5.95, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PRLJSGHDMGISHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cccc(CN5CCCCC5)n4)ccc32)cc1
InChIKey: UGDRNJYUOIZTTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cccc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: HAUQDPMQHAJUER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4cccc(CN5CCCCC5)c4)c32)cc1
InChIKey: RDBZJBIXPLABFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccnc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: JIAHUHYIBFOBFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4ccnc(CN5CCCCC5)c4)c32)cc1
InChIKey: AHDIGRGVUXUPBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cncc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: NZWFFJWOAKYYID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4cncc(CN5CCCCC5)c4)c32)cc1
InChIKey: QDKMCOBSBCRFOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cc(CN5CCCCC5)ccn4)ccc32)cc1
InChIKey: AWKILERFBATDPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cc4)ccc32)cc1
InChIKey: XCHACIZNQYTKBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)nc4)ccc32)cc1
InChIKey: VLEAGNJHWYVHPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cn4)ccc32)cc1
InChIKey: UCIGGFFPBMFKPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCOCC5)cn4)ccc32)cc1
InChIKey: OBQGUQBIJPHQCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.63, ALogP 5.01, HBA 6, HBD 0, PSA 37.83, QED 0.48
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCC(F)CC5)cn4)ccc32)cc1
InChIKey: KWIGMVZMURUWHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 477.65, ALogP 6.11, HBA 5, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCCCC5)cs4)ccc32)cc1
InChIKey: ISCCKNOQYHJXGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCOCC5)cs4)ccc32)cc1
InChIKey: UOWNRACHYJYUBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.66, ALogP 5.07, HBA 7, HBD 0, PSA 37.83, QED 0.47
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ncc(CN5CCCCC5)s4)ccc32)cc1
InChIKey: OIWLTELSYHQZCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: BDHINVDMKKOVJL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 5.48, HBA 4, HBD 1, PSA 33.09, QED 0.41
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(CCc4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc32)cc1
InChIKey: XGCIBUPOYFXPRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 6.24, HBA 5, HBD 1, PSA 42.32, QED 0.28
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(CC4CCc5ccccc5C4)CC3)nc3ccccc32)cc1
InChIKey: WBKDIPKHMHKOSN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.62, ALogP 5.91, HBA 4, HBD 1, PSA 33.09, QED 0.38
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1
InChIKey: BQXNKIUNSHZBLU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 5.73, HBA 4, HBD 1, PSA 33.09, QED 0.38
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1
InChIKey: MZTGXOYMGCGDBB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.53, ALogP 5.3, HBA 4, HBD 1, PSA 33.09, QED 0.46
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: XCZZAQJAATWEHZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.55, ALogP 5.31, HBA 5, HBD 1, PSA 42.32, QED 0.42
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(Cc4ccc5c(c4)CCO5)CC3)nc3ccccc32)cc1
InChIKey: SFGYYAJTKKIMHJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 456.57, ALogP 5.24, HBA 5, HBD 1, PSA 42.32, QED 0.43
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(Cc4ccc5[nH]ccc5c4)CC3)nc3ccccc32)cc1
InChIKey: ADRXLGLHNMXDTH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.57, ALogP 5.78, HBA 4, HBD 2, PSA 48.88, QED 0.34
Compound (SMILES): Cc1cccc2c(CN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)c[nH]c12
InChIKey: MFMPELJBKAXJQA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 467.59, ALogP 6.09, HBA 4, HBD 2, PSA 48.88, QED 0.32
Compound (SMILES): COc1cc(CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c(OC)c2ccccc12
InChIKey: BCHRCFZHJDSRAB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 524.64, ALogP 6.47, HBA 6, HBD 1, PSA 51.55, QED 0.25
Compound (SMILES): COc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)c(OC)c2ccccc12
InChIKey: SHNBMBLWIDSPMR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.58, ALogP 5.54, HBA 6, HBD 1, PSA 46.62, QED 0.43
Compound (SMILES): COc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O
InChIKey: LILTUBMNBVWQFU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 5128 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.49, ALogP 4.09, HBA 6, HBD 2, PSA 57.62, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4s3)CC2)cc1OC
InChIKey: QQZYHMFTJAQTNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 1789 nM (pChEMBL 5.75)
Descriptors: MW 383.52, ALogP 4.39, HBA 6, HBD 1, PSA 46.62, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O
InChIKey: WUCQCYLIHDOYIX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.52, ALogP 4.48, HBA 6, HBD 2, PSA 57.62, QED 0.66
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: AZFULYRYQKRUCE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 397.54, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.62
Compound (SMILES): COc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(OC)c2ccccc12
InChIKey: NCGVQNMKHICNHF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.51, ALogP 5.07, HBA 6, HBD 1, PSA 59.76, QED 0.47
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1O
InChIKey: DOJGVPNUBHKCND-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 367.45, ALogP 4.01, HBA 6, HBD 2, PSA 70.76, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: WUXDFTYUVPKGCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 381.48, ALogP 4.31, HBA 6, HBD 1, PSA 59.76, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1
InChIKey: JVRMWPFNOXAMFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.23, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
InChIKey: PEEULTQGCKYEQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 4.95, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: AQMDQWAARXFGOY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.7, HBA 6, HBD 1, PSA 59.76, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIKey: NYAIYQKWZFWRCU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.44, ALogP 4.44, HBA 5, HBD 1, PSA 50.53, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl
InChIKey: JVCJWEYSNNCGKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.9, ALogP 4.96, HBA 5, HBD 1, PSA 50.53, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C
InChIKey: INJANJCUJJBGTM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 4.61, HBA 5, HBD 1, PSA 50.53, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC(F)(F)F
InChIKey: IJJLJNDXPKFYRZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.45, ALogP 5.2, HBA 6, HBD 1, PSA 59.76, QED 0.55
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIKey: SYNXMLXHBZIEOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 2, PSA 119.92, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1Cl
InChIKey: FRXWQHQATAUDCR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.98, ALogP 3.6, HBA 7, HBD 2, PSA 110.69, QED 0.55
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N
InChIKey: OFGZKSUTEKHHAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.6, ALogP 2.93, HBA 9, HBD 3, PSA 145.94, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CC1=C(C(=O)OCCOCCOCCOCCO)C(c2cccc(O)c2)NC(=S)N1
InChIKey: CLCAHXLGXIDKFM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 440.52, ALogP 0.77, HBA 8, HBD 4, PSA 118.51, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(OC(C)=O)c1
InChIKey: UQOSFISDSBCWNJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in HeLa cells after 12 hrs
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 334.4, ALogP 1.97, HBA 5, HBD 2, PSA 76.66, QED 0.5
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: COQPVKMATNFNLG-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 13173 nM (pChEMBL 4.880000114440918)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1
InChIKey: FGQIFROFERTXDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 332.39, ALogP 3.79, HBA 5, HBD 1, PSA 63.57, QED 0.51
Compound (SMILES): O=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIKey: GOYJLRKZEAXDRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 352.81, ALogP 4.13, HBA 5, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1
InChIKey: IBCHXMWHJILXER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 348.39, ALogP 3.49, HBA 6, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): O=c1c2sc3ncc4nc[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIKey: LDYVCAGANDILRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.79, ALogP 3.53, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): Cn1cnc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c21
InChIKey: TUWFZAWPLYDRPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 367.82, ALogP 3.54, HBA 7, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5cn[nH]c5c43)c2=O)cc1
InChIKey: AJSOPCTYDMXEJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 333.38, ALogP 3.18, HBA 6, HBD 1, PSA 76.46, QED 0.51
Compound (SMILES): O=c1c2sc3ncc4cn[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIKey: LKBNBRKQCADHSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.79, ALogP 3.53, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1cccc(OC(C)=O)c1
InChIKey: OMQWSIPEJWZALV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in HeLa cells after 12 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.43, ALogP 2.23, HBA 6, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1
InChIKey: NXMGTJOJPFRFER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.5, ALogP 4.58, HBA 7, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): CC1=C(C(=O)O)C(c2cccc(O)c2)NC(=S)N1
InChIKey: PEJFCUAXLCTSMK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 1.27, HBA 3, HBD 4, PSA 81.59, QED 0.6
Compound (SMILES): CSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1
InChIKey: MIHOPTCNVPPWSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.52, ALogP 4.64, HBA 8, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): CC1=C(C(=O)OCCOCCO)C(c2cccc(O)c2)NC(=S)N1
InChIKey: RHNMGAISCKINBN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.41, ALogP 0.74, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1
InChIKey: LPACTZLRTNDZIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 366.43, ALogP 3.21, HBA 7, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5c(c43)NCCO5)c2=O)cc1
InChIKey: ATPSAOLGMWJQNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 350.4, ALogP 3.11, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIKey: UKYYPMIATFNGSH-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 364.43, ALogP 3.5, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5c(c43)NCCO5)c2=O)cc1
InChIKey: KUCDOJMOTMEEOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.4, ALogP 2.81, HBA 8, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIKey: CHFHHUHLAQEBOY-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 380.43, ALogP 3.2, HBA 8, HBD 1, PSA 78.27, QED 0.58
Compound (SMILES): O=c1c2sc3ncc4c(c3c2ncn1-c1ccc(Cl)cc1)NCCO4
InChIKey: FODONWGPMXPGNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.82, ALogP 3.45, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): C[C@@H]1COc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c2N1
InChIKey: RUWUPJIBRSPFBB-SECBINFHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CC(=O)SCCOCCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: KAZDZCIFFONHMQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.52, ALogP 2.02, HBA 7, HBD 3, PSA 96.89, QED 0.34
Compound (SMILES): C[C@H]1COc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c2N1
InChIKey: RUWUPJIBRSPFBB-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C[C@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1
InChIKey: LFUPTQIEOBBAJE-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CC1=C(C(=O)OCCOCCS)C(c2cccc(O)c2)NC(=S)N1
InChIKey: RLERWPRZYYGOAA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.48, ALogP 1.67, HBA 6, HBD 4, PSA 79.82, QED 0.25
Compound (SMILES): C[C@@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1
InChIKey: LFUPTQIEOBBAJE-SECBINFHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCNC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: DMQDBUOEJQQBBM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 291.38, ALogP 1.32, HBA 3, HBD 4, PSA 73.39, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCCOCCOC(=O)C2=C(C)NC(=S)NC2c2cccc(O)c2)C(c2cccc(O)c2)NC(=S)N1
InChIKey: AMRPXISJBOKUOU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 598.7, ALogP 2.49, HBA 9, HBD 6, PSA 150.41, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(C)NC(=[Se])NC1c1cccc(O)c1
InChIKey: BBTBTECFWXDPNI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 339.25
Compound (SMILES): CC1=C(C(=O)c2ccco2)C(c2cccc(O)c2)NC(=S)N1
InChIKey: LJQHUQVKXAIUJA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.37, ALogP 2.66, HBA 4, HBD 3, PSA 74.5, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1cccc(O)c1
InChIKey: OMSRYHNFLGTMAD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in HeLa cells after 12 hrs
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.4, ALogP 2.01, HBA 5, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): CC1=C(C(=O)NCCOCCOCCN=[N+]=[N-])C(c2cccc(O)c2)NC(=S)N1
InChIKey: FHLXLSMEOSORTA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 420.5, ALogP 1.64, HBA 6, HBD 4, PSA 140.61, QED 0.14
Compound (SMILES): CC1=C(C(=O)NCCOCCOCCN)C(c2cccc(O)c2)NC(=S)N1
InChIKey: IPQUUOBGQFXZQP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 394.5, ALogP 0.29, HBA 6, HBD 5, PSA 117.87, QED 0.28
Compound (SMILES): O=C1CCCC2=C1C(c1cccc(O)c1)NC(=S)N2
InChIKey: BJTGVSGWTIUCSM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.35, ALogP 1.92, HBA 3, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(O)c1
InChIKey: RUOOPLOUUAYNPY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.4, ALogP 2.55, HBA 3, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: AICOOMRHRUFYCM-RAQALPRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): CNc1c(Br)cnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: PFKFGKXVMKQDJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.71, ALogP 4.45, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIKey: UMRBLTXFKIJESS-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 357.4, ALogP 3.56, HBA 3, HBD 1, PSA 58.69, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: SARDOHYMRJFBKL-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 385.46, ALogP 4.16, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1
InChIKey: GTKCZSXHQIQSPL-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.55, ALogP 3.76, HBA 4, HBD 0, PSA 56.22, QED 0.65