lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)c1cccs1
InChIKey: OXKVUNLFMUWLAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.61, ALogP 4.73, HBA 4, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)C1CCCCC1
InChIKey: ICQQTHRTTLKFKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.62, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1Cc2ccccc2C(=C2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccsc21
InChIKey: REKOUMNGFHDWDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.63, ALogP 5.46, HBA 5, HBD 0, PSA 57.69, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1)c1ccc2ccccc2c1
InChIKey: XFXJOECCOKNBMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.7, ALogP 6.75, HBA 4, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)Nc1csc(-c2ccncc2)n1
InChIKey: AXDWPTZOIRLDDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc2ccccc2c1
InChIKey: ZDDZCFWJYDZNBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.12, ALogP 7.09, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cc2ccccc2s1
InChIKey: WZTRJNUHJASJJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.15, ALogP 7.16, HBA 4, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC(N(Cc2ccccc2)c2ccccc2)CC1
InChIKey: GKIMLDRVPMXRGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.61, ALogP 5.23, HBA 4, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCC(N(Cc2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: XCARDCCUPWWHMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.68, ALogP 6.52, HBA 3, HBD 1, PSA 35.58, QED 0.26
Compound (SMILES): Oc1ccc(-c2n[nH]c(=S)o2)cc1
InChIKey: NGBOFOYNPCHKQQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 194.22, ALogP 2.1, HBA 4, HBD 2, PSA 62.05, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCC(N(Cc2ccccc2)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: YWGRHHHDROUELZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.71, ALogP 6.58, HBA 4, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1-c1csc(-c2ccncc2)n1
InChIKey: OJMGRXBLRVNRKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 2.2, HBA 6, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): COc1ccccc1N(C(C)=O)C1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: BWJWQRCGVCCLIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 13350 nM (pChEMBL 4.880000114440918)
Descriptors: MW 473.62, ALogP 4.88, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): CCC(=O)N(c1ccccc1OC)C1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: XXEHEVRQWFQRHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.64, ALogP 5.27, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): COc1ccccc1N(C(=O)c1ccccc1)C1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: YJRKUTHRZOUCHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.69, ALogP 6.17, HBA 4, HBD 1, PSA 61.88, QED 0.25
Compound (SMILES): COc1ccccc1NC1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: LKZRXKGEHQPMRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.51, ALogP 3.65, HBA 5, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): COc1ccccc1NC1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: JKUARXXFZBUSAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): COc1ccccc1NC1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1
InChIKey: JAWKNWQXUPQJQD-BUHFOSPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.56, ALogP 4.18, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1csc(-c2ccncc2)n1
InChIKey: LHLPNEOLJAXWQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 294.34, ALogP 2.84, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2ccccc2C1
InChIKey: GQPJBOOQHWEOKT-OUKQBFOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.46, ALogP 3.65, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2CN1c1csc(-c2ccncc2)n1
InChIKey: BGNDQDYZQSRSAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2CN1c1nc(-c2ccncc2)cs1
InChIKey: JEWCMAYLACWOQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NO)C(=O)OC2
InChIKey: XUEGRBSFQYYISJ-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH 1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.36, ALogP 2.15, HBA 6, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2CN1c1nc(-c2ccncc2)no1
InChIKey: CDSOFLCMIBTZNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.29, ALogP 2.68, HBA 5, HBD 1, PSA 84.15, QED 0.78
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCCC(=O)NO)C(=O)OC2
InChIKey: XPWZUAAQWQREED-JXMROGBWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH 1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.38, ALogP 2.54, HBA 6, HBD 3, PSA 105.09, QED 0.3
Compound (SMILES): COc1c(C)c2c(c(O)c1CCC(C)CCC(=O)NO)C(=O)OC2
InChIKey: ZZGCYZXJPMORDY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH 1
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.37, ALogP 2.23, HBA 6, HBD 3, PSA 105.09, QED 0.4
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccccc1N)C(=O)OC2
InChIKey: SLOVGORCAWIAHO-MDWZMJQESA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH 1
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.47, ALogP 3.87, HBA 6, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): COc1cc(NC(=O)CCCCCCC(=O)NO)ccc1-c1cnco1
InChIKey: ZAYLUWNMUDXEOV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH 1
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 3.13, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2CN1c1nc(-c2ccncc2)ns1
InChIKey: BTNSFEKKJRYFMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.35, ALogP 3.15, HBA 5, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2CN1c1ccc(-c2ccncc2)s1
InChIKey: GZIHMECGTPNDOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.36, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2CN1c1cccc(-c2ccncc2)c1
InChIKey: JTIZTAOQKZIYCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.3, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=C(NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: QDYVWPBPZWJQMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): CCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1O
InChIKey: ABJGSRDVXYFXBQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.82, ALogP 3.94, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): O=C1Nc2cccc(F)c2CN1c1csc(-c2ccncc2)n1
InChIKey: XVUWYNOULLGRIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.36, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1Nc2cccc(Cl)c2CN1c1csc(-c2ccncc2)n1
InChIKey: ZXLRQGOMWXZUTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.81, ALogP 4.41, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): O=C1Nc2cccc(Br)c2CN1c1csc(-c2ccncc2)n1
InChIKey: CFWHZRPUZQMMGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.26, ALogP 4.52, HBA 4, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): Cc1cccc2c1CN(c1csc(-c3ccncc3)n1)C(=O)N2
InChIKey: KDABLNSGDCWFLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.39, ALogP 4.07, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): COc1cccc2c1CN(c1csc(-c3ccncc3)n1)C(=O)N2
InChIKey: ZSAQGXDSTQPMRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 338.39, ALogP 3.77, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): O=C1Nc2ccc(F)cc2CN1c1csc(-c2ccncc2)n1
InChIKey: SFDWUKJFXSWJPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.36, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)CN(c1csc(-c3ccncc3)n1)C(=O)N2
InChIKey: SAOYLDFCVBRUJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 322.39, ALogP 4.07, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C1Nc2cc(F)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: QHNBDDABNDUESC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.36, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1
InChIKey: CAPVTNLDQIEZNT-YFZWXOIXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.23, ALogP 5.06, HBA 4, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): O=C1Nc2cc(Br)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: PDAAWAZSKXRPAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.26, ALogP 4.52, HBA 4, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: VWGOHAYTCAXWHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 384.46, ALogP 5.42, HBA 4, HBD 1, PSA 58.12, QED 0.51
Compound (SMILES): Cc1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: HTRWLFRKMUVNPG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.3, ALogP 1.78, HBA 3, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CCCCC1NC(C(=O)O)CS1
InChIKey: PLPKWDIJKMEYHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 189.28, ALogP 1.29, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CN1CCN(c2cccc3c2CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1
InChIKey: LSFAJUUYCKHDNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.52, ALogP 3.51, HBA 6, HBD 1, PSA 64.6, QED 0.72
Compound (SMILES): O=C(O)C1CSC(c2cccnc2)N1
InChIKey: FSNGLHIMQHWTNF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 210.26, ALogP 0.87, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1
InChIKey: HYQOGRUXBWHQDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.52, ALogP 3.51, HBA 6, HBD 1, PSA 64.6, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: GXILWBIQFGWJQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: RAGNKICHAZGMOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C1Nc2cccc(CN3CCOCC3)c2CN1c1csc(-c2ccncc2)n1
InChIKey: NLNPAKHIICQMGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.5, ALogP 3.59, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: JGPLBVWXJOJNGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.63, ALogP 2.83, HBA 6, HBD 0, PSA 87.23, QED 0.52
Compound (SMILES): O=C1Nc2cc(CN3CCOCC3)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: KCGZOQMFGRRYKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.5, ALogP 3.59, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1.O=CO
InChIKey: DIQMIXLXBUWZKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 499.63, ALogP 2.83, HBA 6, HBD 0, PSA 87.23, QED 0.52
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: ZOCDSDXGMIDSSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: HWRLDLIRHAWZST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
InChIKey: JWVDVKRDYUKSCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 504.63, ALogP 3.28, HBA 5, HBD 0, PSA 73.4, QED 0.52
Compound (SMILES): O=C(c1ccncc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: NQEWRKQNDSWJNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.53, ALogP 2.83, HBA 5, HBD 0, PSA 65.98, QED 0.64
Compound (SMILES): O=C(c1cnn2cccnc12)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: QUXZAXNZEZALDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.55, ALogP 2.47, HBA 7, HBD 0, PSA 83.28, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2CN1c1nc(-c2cccnc2)cs1
InChIKey: FINBCMQWNUIQOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2CN1c1nc(-c2ccccn2)cs1
InChIKey: MEVCLHOELSUEJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO
InChIKey: OXAGECQHLDNVCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.5, ALogP 3.18, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: XSOFCOCSPTUCJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.52, ALogP 2.91, HBA 5, HBD 0, PSA 76.88, QED 0.63
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
InChIKey: NOBSINPJDRJYCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.49, ALogP 3.32, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1
InChIKey: DYKCULOUGOBIOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.49, ALogP 3.32, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CCc1cc(-c2nc(N3Cc4ccccc4NC3=O)cs2)ccn1
InChIKey: YIPABWNHLAARFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 336.42, ALogP 4.32, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: DTTUPIQCRQKVGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.56, ALogP 3.96, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCCC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: KENVEDVQQZAGDU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 460.58, ALogP 3.69, HBA 5, HBD 0, PSA 76.88, QED 0.59
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: MMRPNJJCBOGWTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.55, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: FOCPBTUUAJZSNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.55, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1cccc2ccccc12
InChIKey: SKBBRDRNTPPEQY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.9, ALogP 5.41, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccccn3)nc2c1
InChIKey: LVQKVQKIAUNNEF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.36, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FSRHSHDFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIKey: CXJWCTREHRSRNG-VEIFNGETSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO
InChIKey: JQJNQYUMEBRJKC-GMUIIQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-GMUIIQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FYZYNONXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIKey: CXJWCTREHRSRNG-BDQAORGHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO
InChIKey: JQJNQYUMEBRJKC-FERBBOLQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-FERBBOLQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cc1ccccc1F
InChIKey: ZRXHJPHGYAJOIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.43, ALogP 3.25, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3=O)cc2)CC1.O=CO
InChIKey: HLBPILNTTPELKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1.O=CO
InChIKey: BKLPUYQJSHHECO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3=O)cc2)CC1.O=CO
InChIKey: KEQCAAQBOMIVCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2
InChIKey: VDMCOJCRDIIQBP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 343.43, ALogP 2.11, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2
InChIKey: JWTRKGZOEQFLQY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.41, ALogP 1.63, HBA 7, HBD 2, PSA 116.59, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: IBEQZETWFPHMMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.56, ALogP 3.44, HBA 5, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: AFNIUHMJOXEVTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 511.64, ALogP 2.97, HBA 6, HBD 0, PSA 87.23, QED 0.59
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CC(C)O2
InChIKey: JXDVAXZXKPBBKM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 357.46, ALogP 2.49, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: HTCLEEXSMMUUES-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.53, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@@H](C)O2
InChIKey: JXDVAXZXKPBBKM-GFCCVEGCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 357.46, ALogP 2.49, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@H](C)O2
InChIKey: JXDVAXZXKPBBKM-LBPRGKRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.46, ALogP 2.49, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)O2
InChIKey: BIRFZNWWCAWOJS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.44, ALogP 2.02, HBA 7, HBD 2, PSA 116.59, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: VDZPNNUVDOABNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.53, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](C)O2
InChIKey: BIRFZNWWCAWOJS-LLVKDONJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.44, ALogP 2.02, HBA 7, HBD 2, PSA 116.59, QED 0.75
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
InChIKey: BPXYTXXFLQUXFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 516.64, ALogP 3.42, HBA 5, HBD 0, PSA 73.4, QED 0.59
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](C)O2
InChIKey: BIRFZNWWCAWOJS-NSHDSACASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.44, ALogP 2.02, HBA 7, HBD 2, PSA 116.59, QED 0.75
Compound (SMILES): CCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O
InChIKey: JALXBSVUYLBHDF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.5, ALogP 2.8, HBA 7, HBD 2, PSA 116.59, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccccc1)O2
InChIKey: BBUAFKOJRUKNLF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.51, ALogP 3.37, HBA 7, HBD 2, PSA 116.59, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: WSXMMXMXSWZQOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 482.02, ALogP 4.61, HBA 4, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)c(F)c1)O2
InChIKey: FHZXKDSSEASKFK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 469.49, ALogP 3.65, HBA 7, HBD 2, PSA 116.59, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)cc1)O2
InChIKey: ZUQMZSORYMKWIZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.5, ALogP 3.51, HBA 7, HBD 2, PSA 116.59, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cc(F)cc(F)c1)O2
InChIKey: KHZQOXQOUCGGGA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 469.49, ALogP 3.65, HBA 7, HBD 2, PSA 116.59, QED 0.51
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: HWSMMNKRBIFEDV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.57, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: BTGWCFVBMYAJIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.59, ALogP 3.83, HBA 5, HBD 0, PSA 76.88, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cccc(F)c1F)O2
InChIKey: KQGVDKCLJSQXOY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.49, ALogP 3.65, HBA 7, HBD 2, PSA 116.59, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: BPDXEOHDRPKAKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.67, ALogP 3.36, HBA 6, HBD 0, PSA 87.23, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: WPAPODFGOZXFLG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.47, ALogP 2.41, HBA 7, HBD 2, PSA 116.59, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)c1.O=CO
InChIKey: QGFBWPZGQZAHLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 525.67, ALogP 3.36, HBA 6, HBD 0, PSA 87.23, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
InChIKey: GBXSOZDYCSBLQX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.47, ALogP 1.51, HBA 7, HBD 3, PSA 136.46, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2
InChIKey: XHILZVTVIKVPKW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.44, ALogP 2.05, HBA 7, HBD 3, PSA 136.46, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2
InChIKey: RNPYGOUJOKJBQI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.5, ALogP 2.8, HBA 7, HBD 2, PSA 116.59, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: ALWGROOEKGXBRR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.56, ALogP 4.24, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: OXLSTDPYCCQCDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.56, ALogP 4.24, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21
InChIKey: FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2
InChIKey: QENBZBQERGRPHC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.52, ALogP 3.19, HBA 7, HBD 2, PSA 116.59, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
InChIKey: ULSULMMOPVCYQW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 1.26, HBA 7, HBD 3, PSA 136.46, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: UAXNNGUDPWZOKX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49