lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MLUHKGHTLUYKBS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 512.1, ALogP 6.41, HBA 3, HBD 1, PSA 35.58, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SYEUZBHYJOPLBK-QGOAFFKASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.08, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cc2ccccc2s1
InChIKey: PKGJBHXJYDGBET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 518.13, ALogP 6.47, HBA 4, HBD 1, PSA 35.58, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: CUKXVIBQJUBHRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.07, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C1CCCCC1
InChIKey: BYOXBMSRXGFRQY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 468.09, ALogP 5.52, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: LDYSMWZYEMTWHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 491.68, ALogP 6.15, HBA 3, HBD 1, PSA 35.58, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: REVIOUORWMQFEZ-FMQUCBEESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.66, ALogP 5.39, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: ORDQHUBWYZCTMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 497.71, ALogP 6.21, HBA 4, HBD 1, PSA 35.58, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: FQXALFLSCOKUML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.65, ALogP 5.06, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COc1ccccc1C(c1ccccc1)N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: GUWMGLWQORYQFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 513.71, ALogP 5.83, HBA 5, HBD 1, PSA 44.81, QED 0.27
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: HEJWFNURPGCDGT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.7, ALogP 5.77, HBA 5, HBD 1, PSA 54.04, QED 0.25
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1
InChIKey: GJFBEHIWIGLENN-VHEBQXMUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.68, ALogP 5.02, HBA 5, HBD 1, PSA 54.04, QED 0.27
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: XOGVSNDTSKOGBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.73, ALogP 5.84, HBA 6, HBD 1, PSA 54.04, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: WAPXCWVANCEDGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.57, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)c1ccc2ccccc2c1
InChIKey: RWDSDWDANDUVKH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.64, ALogP 5.82, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: NQOBWBPQVJMZSQ-WUKNDPDISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.61, ALogP 5.06, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)c1cc2ccccc2s1
InChIKey: IBGOYLLAGSRGCH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.67, ALogP 5.88, HBA 4, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)c1cccs1
InChIKey: OXKVUNLFMUWLAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 500 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 99.1 nM (pChEMBL 7)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.7, ALogP 6.75, HBA 4, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): O=C(NCCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc2ccccc2c1
InChIKey: ZDDZCFWJYDZNBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 6.01 nM (pChEMBL 8.220000267028809)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli preincubated for 10 mins followed by substrate addition measured up to 30 mins by spectrophotometric method
Measurement: IC50 = 38240 nM (pChEMBL 4.420000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 497.71, ALogP 6.58, HBA 4, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): COc1ccccc1N(C(C)=O)C1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: BWJWQRCGVCCLIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 407.56, ALogP 4.18, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2ccccc2C1
InChIKey: GQPJBOOQHWEOKT-OUKQBFOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 8.72 nM (pChEMBL 8.0600004196167)
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 His-tagged p25/CDK5
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 His-tagged p25/CDK5
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.36, ALogP 2.15, HBA 6, HBD 3, PSA 105.09, QED 0.32
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.4, ALogP 3.13, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): O=C(NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: QDYVWPBPZWJQMG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2505.9 nM (pChEMBL 5.599999904632568)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.82, ALogP 3.94, HBA 5, HBD 2, PSA 80.68, QED 0.71
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 His-tagged p25/CDK5
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.23, ALogP 5.06, HBA 4, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): Cc1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: HTRWLFRKMUVNPG-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 189.28, ALogP 1.29, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(O)C1CSC(c2cccnc2)N1
InChIKey: FSNGLHIMQHWTNF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 210.26, ALogP 0.87, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: GXILWBIQFGWJQN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: JGPLBVWXJOJNGO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 His-tagged p25/CDK5
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 462.55, ALogP 2.47, HBA 7, HBD 0, PSA 83.28, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO
InChIKey: OXAGECQHLDNVCY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.49, ALogP 3.32, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
InChIKey: DTTUPIQCRQKVGO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: IBEQZETWFPHMMF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.64, ALogP 2.97, HBA 6, HBD 0, PSA 87.23, QED 0.59
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.53, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: VDZPNNUVDOABNY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 renin (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.64, ALogP 3.42, HBA 5, HBD 0, PSA 73.4, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: WSXMMXMXSWZQOD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.02, ALogP 4.61, HBA 4, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: HWSMMNKRBIFEDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.59, ALogP 3.83, HBA 5, HBD 0, PSA 76.88, QED 0.66
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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(CC)(c1cc(F)cc(F)c1)O2
InChIKey: ICDYHYNUXPDZEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 497.55, ALogP 4.22, HBA 7, HBD 2, PSA 116.59, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
InChIKey: UGOGQLRJKMMHMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIKey: ONRGYKGRPVMXIR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.54, ALogP 3.67, HBA 7, HBD 3, PSA 136.46, QED 0.44
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
InChIKey: PWAQSKSFOYUNMV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 320.43, ALogP 3.83, HBA 4, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2
InChIKey: HOBWYNFQYPRIDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.98, ALogP 3.3, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
InChIKey: XFIVQANHMYEPDG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.42, ALogP 3.97, HBA 4, HBD 1, PSA 38.49, QED 0.78
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)ccc1F)O2
InChIKey: KJGSLJURFWWLOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
InChIKey: VGVAYDIHTPWEKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 354.88, ALogP 4.48, HBA 4, HBD 1, PSA 38.49, QED 0.74
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
InChIKey: ZGPGDMLZVXIWAH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.33, ALogP 4.59, HBA 4, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
InChIKey: QEMMIBZQGYYMNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 334.46, ALogP 4.22, HBA 4, HBD 1, PSA 38.49, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
InChIKey: HFHWEFNEZUUCLY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.45, ALogP 4.36, HBA 4, HBD 1, PSA 38.49, QED 0.57
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
InChIKey: QLIVPGJLVJVMJT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 4.98, HBA 4, HBD 1, PSA 38.49, QED 0.49