lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: OQUITAZKWLLMFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.59, ALogP 3.23, HBA 10, HBD 2, PSA 128.1, QED 0.26
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: NEIJRIAWODLSCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.54, ALogP 1.86, HBA 11, HBD 3, PSA 148.33, QED 0.28
Compound (SMILES): O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: GQAZGSHVSAGDOJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.17, ALogP 3.11, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: DTDADKQWIZRVSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 480.96, ALogP 0.97, HBA 10, HBD 4, PSA 156.92, QED 0.12
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccccc2)cs1
InChIKey: JMDKLPDVAQXYMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.52, ALogP 0.75, HBA 10, HBD 4, PSA 156.92, QED 0.17
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: VVKDWFZZNZXPQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.59, ALogP 2.04, HBA 10, HBD 4, PSA 156.92, QED 0.12
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: HZGBRSQWJMBAES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.54, ALogP 0.68, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: UMDRMHHUBLRBRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIKey: AXWXMUIURGSJKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.56, ALogP 0.93, HBA 10, HBD 4, PSA 160, QED 0.27
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: OILWAOBAXWZBEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 550.63, ALogP 2.22, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: XNGZBKDVNBKPPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.58, ALogP 0.86, HBA 11, HBD 5, PSA 180.23, QED 0.18
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1
InChIKey: MTNXGQDKMNFXJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 585.07, ALogP 2.44, HBA 10, HBD 4, PSA 160, QED 0.13
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: LXFHUMQORRAHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.63, ALogP 2.22, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1
InChIKey: DWJHXWVIKXENPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 612.7, ALogP 3.51, HBA 10, HBD 4, PSA 160, QED 0.14
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: RUELYCLIURLCMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.65, ALogP 2.15, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: WKMWVRQSEXHGRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 557.45, ALogP 1.36, HBA 10, HBD 4, PSA 160, QED 0.17
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1
InChIKey: ZOEQGBNLXUEEQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: CZANBJDHIJIHIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.07, ALogP 2.44, HBA 10, HBD 4, PSA 160, QED 0.13
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1
InChIKey: HREZNQKDYUBSEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 553.03, ALogP 1.07, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIKey: NHUPUIRYSOEJFS-LGJNPRDNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 569.07, ALogP 3.13, HBA 10, HBD 3, PSA 143.26, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: UPFXMAHIEBOWOE-DHRITJCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 534.63, ALogP 2.91, HBA 10, HBD 3, PSA 143.26, QED 0.16
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIKey: ANVTUJNDAMJQMR-OCSSWDANSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 596.7, ALogP 4.2, HBA 10, HBD 3, PSA 143.26, QED 0.12
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: PDJLIOMKTCTSIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6985 nM (pChEMBL 5.159999847412109)
Descriptors: MW 537.06, ALogP 1.77, HBA 13, HBD 4, PSA 158.53, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(=O)c2ccccc2)cs1
InChIKey: XEQCAUKBMMSVDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6537 nM (pChEMBL 5.179999828338623)
Descriptors: MW 502.61, ALogP 1.55, HBA 13, HBD 4, PSA 158.53, QED 0.16
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: JKFKRUDRZJPJKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 4653 nM (pChEMBL 5.329999923706055)
Descriptors: MW 564.68, ALogP 2.85, HBA 13, HBD 4, PSA 158.53, QED 0.12
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: QFOZCUBZLKKXMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 4785 nM (pChEMBL 5.320000171661377)
Descriptors: MW 532.64, ALogP 1.48, HBA 14, HBD 5, PSA 178.76, QED 0.11
Compound (SMILES): O=C(c1ccc(F)cc1)n1cc(Cl)cn1
InChIKey: FTDJTWUEACFTRX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 224.62, ALogP 2.36, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): COC(=O)c1ccnn1C(=O)c1ccc(Cl)cc1
InChIKey: POSTYOWAJZBEMF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.67, ALogP 2.01, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIKey: BKMXGSZQEWHCJH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 251.63, ALogP 2.13, HBA 5, HBD 0, PSA 78.03, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)c2ccn(C(=O)c3ccc(F)cc3)n2)c(C)c1
InChIKey: XNRMQSNQFCESPA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.34, ALogP 3.56, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): O=C(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIKey: DLDKTRBBAKTGJH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2)n1
InChIKey: ZYYMCOZRPAHLRN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 291.31, ALogP 2.82, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)n2cc(Br)cn2)cc1
InChIKey: ZIILQHVFVJLRAB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)n1cccn1
InChIKey: PPOZMMBGUFTQOQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 241.08, ALogP 2.88, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1C(=O)c1ccccc1F
InChIKey: INYGHXGUCFFZOM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 249.2, ALogP 1.93, HBA 5, HBD 0, PSA 78.03, QED 0.6
Compound (SMILES): C#CC(C)(C)OC(=O)c1ccc(OC)cc1
InChIKey: WRGOVRZCLGHFFF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 218.25, ALogP 2.26, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N(CC#N)CC#N)cc1OC
InChIKey: GZUJYYKDHAQDKU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 259.26, ALogP 1.19, HBA 5, HBD 0, PSA 86.35, QED 0.74
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=O)c1cccs1
InChIKey: IMYKQWRCRSFFBU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.34, ALogP 1.6, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): O=C(c1c(F)cccc1F)n1cc(Br)cn1
InChIKey: PZQVUIJLKBCLOG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 287.06, ALogP 2.61, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): COC(=O)c1nc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1
InChIKey: UMZFIPHAVPTXOY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.35, ALogP 0.85, HBA 7, HBD 2, PSA 134.35, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1
InChIKey: BJVRKPCYZSFHDT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.32, ALogP 1.7, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)n1cccn1
InChIKey: GVTAPDQOWYWGMM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 287.71, ALogP 3.19, HBA 5, HBD 0, PSA 60.92, QED 0.73
Compound (SMILES): COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIKey: OYKZCMONWDBMLU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.29, ALogP 1.91, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1
InChIKey: PQRIEIACDJITID-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): O=C(c1ccccc1)n1ccc([N+](=O)[O-])n1
InChIKey: MIWUBRDWBKJULS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)n1cc([N+](=O)[O-])cn1
InChIKey: ORXYMBYYSLQOLK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)n1cc(Cl)cn1
InChIKey: LBFRMVGIANQWAQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 220.66, ALogP 2.53, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)n2cc(Br)cn2)c1
InChIKey: WACJMZOPBBWBAJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)n1cc(Br)cn1
InChIKey: PNYXHXJNRYYIKD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1
InChIKey: UESFVOIMQABCRW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 243.27, ALogP 1.84, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): O=C(c1ccccc1Cl)n1cc(Cl)cn1
InChIKey: JPCNAVHGWAJRRU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 241.08, ALogP 2.88, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)n1cccn1
InChIKey: RYSRFZOAAPABLM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 186.21, ALogP 1.88, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1
InChIKey: SSRIKTAQJWMPPG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.51, ALogP 3.27, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1
InChIKey: WCECOHLCWVOPOI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.74, ALogP 3.52, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1nn(C(=O)c2ccccc2F)c(C)c1Cl
InChIKey: LGPJDOCFLPQZPI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.68, ALogP 2.98, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
InChIKey: NTPKEXXMJVFTKE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 269.13, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1
InChIKey: NLSJGZBQMCEPIO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2842.41 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.16, ALogP 2.96, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=C(c1ccccc1Br)n1cccn1
InChIKey: JDDYZNBYEUVUHO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 251.08, ALogP 2.33, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC
InChIKey: ZQCWCMVYVBHUNF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE
Measurement: Ki = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 304.35, ALogP 2.52, HBA 6, HBD 0, PSA 62.58, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccn(C(=O)c2ccccc2Cl)n1
InChIKey: HIDVRSUTAFFRES-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.65, ALogP 4.24, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: JXBJSVPXZCXBOC-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 36130 nM (pChEMBL 4.440000057220459)
Descriptors: MW 234.69, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1
InChIKey: OGQYSDBPQYKQTK-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 34897 nM (pChEMBL 4.460000038146973)
Descriptors: MW 293.16, ALogP 3.26, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): COc1ccc(C(=O)n2nc(C)cc2C)cc1OC
InChIKey: HQUSXGZKUOWKDF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  13504.98 nM (pChEMBL 4.869999885559082)
Descriptors: MW 260.29, ALogP 2.21, HBA 5, HBD 0, PSA 53.35, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)n1nc(C)cc1C
InChIKey: HZLIVQRRDFSWGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 230.27, ALogP 2.2, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COc1ccc(C(=O)n2nc(C)cc2C)cc1
InChIKey: GBKXJGMLDPJSEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.27, ALogP 2.2, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl
InChIKey: WLTFOPHHGYGZPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.13, ALogP 3.4, HBA 5, HBD 0, PSA 78.03, QED 0.63
Compound (SMILES): Cc1nn(C(=O)c2cccc(Br)c2)c(C)c1Br
InChIKey: OBRPEZIZHCNJGQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.03, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccccc3Br)s2)c(O)c1
InChIKey: ABEOGPVWBZTVJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.21, ALogP 4.05, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)cc3O)s2)c(O)c1
InChIKey: ZPXVWGPPMJPIGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 26740 nM (pChEMBL 4.570000171661377)
Descriptors: MW 302.31, ALogP 2.69, HBA 7, HBD 4, PSA 106.7, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YJNHDLDVJDLJAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.34, ALogP 2.56, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(C)C)c(I)c1
InChIKey: WNOMYBDPGOMADI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 617.26, ALogP 6.16, HBA 4, HBD 0, PSA 42.68, QED 0.21
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCC2)c(I)c1
InChIKey: XPEBKOZMIAAWMV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 643.3, ALogP 6.69, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)cc1
InChIKey: YHKPITYDEXXGGJ-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCCC2)c(I)c1
InChIKey: AVIFWXJVNKTRIC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 657.33, ALogP 7.08, HBA 4, HBD 0, PSA 42.68, QED 0.18
Compound (SMILES): COc1ccc(/C=C/c2cccc(O)c2)cc1
InChIKey: PGUWMMWBXKRYFT-AATRIKPKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C(=C/c1sc(Nc2ccccc2)n[n+]1-c1ccccc1)\c1ccccc1.[Cl-]
InChIKey: PBCOUQRAAADUIJ-CMBBICFISA-M
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 356.47, ALogP 5.33, HBA 3, HBD 1, PSA 28.8, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: MNQXCJLZMYMTSC-ZUQRMPMESA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Non-competitive inhibition of recombinant Leishmania infantum MHOM/MA67ITMAP263 trypanothione reductase assessed as inhibition of NADPH consumption using trypanothione disulfide as substrate at 1 uM by Michaelis-Menten and Lineweaver-Burk plot analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.47, ALogP 5.24, HBA 5, HBD 1, PSA 71.94, QED 0.27
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1
InChIKey: ZHQUFEJLPBTKSM-WVPZODRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6ncc(C)o6)cc5CC4)n3C)cccc2n1
InChIKey: PXLGTQTYMBVHFH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)o1
InChIKey: JYLNFWODPITKFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 465.65, ALogP 5.09, HBA 8, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cc5ccccc5[nH]4)n2C)CC3)o1
InChIKey: ANYPUOSSIOCSJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 498.66, ALogP 5.51, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5[nH]ccc5c4)n2C)CC3)o1
InChIKey: VBQPFBIQLMTMNM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.66, ALogP 5.51, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1
InChIKey: FEBUQPUIWDHVMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.62, ALogP 4.37, HBA 8, HBD 0, PSA 64.91, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1
InChIKey: RFIKMECJVGIKGU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2cc(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)ccc2n1
InChIKey: WJWXIOHJLIZWJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1
InChIKey: VSUKSHADZRDBII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 539.71, ALogP 5.59, HBA 9, HBD 0, PSA 85.76, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4)n2C)CC3)no1
InChIKey: CHUTWLUGUSZHNG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.62, ALogP 5.03, HBA 7, HBD 0, PSA 59.98, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1
InChIKey: FEQJNVMOFHFOGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.63, ALogP 4.9, HBA 8, HBD 0, PSA 83.77, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)no1
InChIKey: MMHPZQOEUVHNBB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 527.62, ALogP 6.05, HBA 7, HBD 0, PSA 59.98, QED 0.22
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1
InChIKey: YGDMWGYWZVBWDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.65, ALogP 5.34, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccn4)n2C)CC3)no1
InChIKey: PZBTVBSLNQDOCG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460.61, ALogP 4.42, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccncc4)n2C)CC3)no1
InChIKey: PYDCBKVOIWIWLP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.61, ALogP 4.42, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)no1
InChIKey: DSJQIICDRFEFMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 465.65, ALogP 5.09, HBA 8, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1
InChIKey: AZIHSCHAYYVWIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.62, ALogP 4.37, HBA 8, HBD 0, PSA 64.91, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4Cl)n2C)CC3)no1
InChIKey: OVGUUSWJYHCFLN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(Cl)c4)n2C)CC3)no1
InChIKey: DEIXGWIQADAVTO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1
InChIKey: LOGDXDWDCZTLOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1
InChIKey: VVGHIMUWASPVQJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.51, ALogP 6.34, HBA 7, HBD 0, PSA 59.98, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(F)c4)n2C)CC3)no1
InChIKey: XSBNGDJHMKLOOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.61, ALogP 5.17, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1
InChIKey: YVOIVVWXMHBXQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.55, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(F)(F)F)n2C)CC3)no1
InChIKey: UOCMXNLGBQWJPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.52, ALogP 4.38, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)C)n2C)CC3)no1
InChIKey: XOPUTZJGNOKLDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 425.6, ALogP 4.48, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)(C)C)n2C)CC3)no1
InChIKey: YFWICZORWGKFIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.63, ALogP 4.66, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCCC4)n2C)CC3)no1
InChIKey: GRQQDQSHIQXVLZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.64, ALogP 5.02, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCC(C)CC4)n2C)CC3)no1
InChIKey: SQQYHALTXOFUNG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 479.69, ALogP 5.66, HBA 7, HBD 0, PSA 59.98, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCOCC4)n2C)CC3)no1
InChIKey: TVMNFBNOOMKBOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 467.64, ALogP 4.26, HBA 8, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(SCCCN2CCc3ccc(-c4cc(C)on4)cc3CC2)n1C
InChIKey: PKAXIMFUJIQFKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1cccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)c1
InChIKey: CNYTYKJCKVUZFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1
InChIKey: HMXWHDMFAKYACA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1
InChIKey: OHAOVJVRDRFORL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.63, ALogP 4.43, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIKey: KEOZDNQHXGUGES-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.64, ALogP 5.05, HBA 7, HBD 0, PSA 51.77, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1
InChIKey: SGLJPXQOJMBPBR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.66, ALogP 5.79, HBA 7, HBD 0, PSA 51.77, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ocnc4C)n2C)CC3)n(C)n1
InChIKey: RHHJVFYYCJWYII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.64, ALogP 4.07, HBA 9, HBD 0, PSA 77.8, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: RWYXCRGPSKEBSD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.71, ALogP 5.24, HBA 8, HBD 0, PSA 64.66, QED 0.28
Compound (SMILES): Cc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1
InChIKey: FJVFFJPYYUVVJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.64, ALogP 3.48, HBA 9, HBD 0, PSA 77.55, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIKey: XHYYPLOOWDKARF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.62, ALogP 4.66, HBA 7, HBD 0, PSA 51.77, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: BZIIORPIORBBJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.76, ALogP 6.02, HBA 8, HBD 0, PSA 64.66, QED 0.23
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: NNOFFXJMRVMQBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.18, HBA 6, HBD 1, PSA 100.46, QED 0.91