lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)O
InChIKey: ATHBVUKBXSKAHW-UFYCRDLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 534.66, ALogP -0.64, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C1CC1)C(=O)O
InChIKey: FIDADBZEDASXON-ULQDDVLXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.63, ALogP -1.54, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Oc1c(C(Nc2nccs2)c2cccc(OCc3ccccc3)c2)ccc2cccnc12
InChIKey: PUCQVHMFWNUMDU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.54, ALogP 6.18, HBA 6, HBD 2, PSA 67.27, QED 0.32
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4C)cc3s2)cc1
InChIKey: GKVWJXCPRPFPSF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 574.76, ALogP 6.12, HBA 9, HBD 2, PSA 101.8, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)-c1c(=O)nc(SCc3ccccc3)[nH][n+]1C(c1ccc(Cl)cc1)N2
InChIKey: YRPSPYXUDFERHU-UHFFFAOYSA-O
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Non-competitive inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 447.97, ALogP 4.95, HBA 4, HBD 2, PSA 61.66, QED 0.34
Compound (SMILES): CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)s1
InChIKey: RNNONJZCEWUIHC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Non-competitive inhibition of West Nile virus NS2B-NS3 protease
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.44, ALogP 6.13, HBA 7, HBD 1, PSA 83.39, QED 0.24
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: NLJVXZFCYKWXLH-BXBUVXQFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1228.46
Compound (SMILES): N=C(N)N[C@H]1CC[C@H](CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: OWKCLMWSCHVRNJ-BTDFZRAWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 613.64, ALogP 1.92, HBA 6, HBD 8, PSA 201.24, QED 0.07
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sccc3CN1CC2
InChIKey: FJUALPUCFNOCDA-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 86.98 nM (pChEMBL 7.059999942779541)
Descriptors: MW 287.38, ALogP 3.12, HBA 4, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)N(C)CCc1ccc(Cl)cc1
InChIKey: DNZNBEZRKTXBCA-HPEBZSCQSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of HA-tagged transgenic Plasmodium falciparum plasmepsin 5 using DABCYL-RNKRTLAQKQ-E-EDANS as substrate after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIKey: HMGTWSUSNAFUEV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.65, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]cc(C3CCNCC3)c2c1
InChIKey: UQJDOYKPKPJIFW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using GSNKSKPKDASQRRR-NH2 as substrate by CPM fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 351.43, ALogP 3.96, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)N1C[C@H](CO)[C@@H](c2ccc(Cl)cc2)C1)Cc1ccc(Cl)cc1
InChIKey: ZFSKJGRASNTEBX-NSISKUIASA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using GSNKSKPKDASQRRR-NH2 as substrate by CPM fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1)Cc1ccc(Cl)cc1
InChIKey: ZFSKJGRASNTEBX-DBVUQKKJSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using GSNKSKPKDASQRRR-NH2 as substrate by CPM fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): CC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl
InChIKey: KJKGSSLAAYJGFF-MISYRCLQSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using GSNKSKPKDASQRRR-NH2 as substrate by CPM fluorescence assay
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.39, ALogP 3.45, HBA 4, HBD 3, PSA 95.66, QED 0.59
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCn1ccnc1)\c1ccccc1
InChIKey: QMVYNHXRCVEECP-ZHACJKMWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.43, ALogP 5.1, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCn2ccnc2)cc(OC)c1
InChIKey: JNCMZCZFSIAVQJ-BQYQJAHWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.48, ALogP 5.12, HBA 5, HBD 0, PSA 41.21, QED 0.39
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCCn1ccnc1)\c1ccccc1
InChIKey: GDKHKECTYMDENM-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.46, ALogP 5.49, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCCn2ccnc2)cc(OC)c1
InChIKey: ILIVVUDENIQBQC-CMDGGOBGSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.51, ALogP 5.51, HBA 5, HBD 0, PSA 41.21, QED 0.27
Compound (SMILES): C(=C/c1ccc2c(ccn2CCCn2ccnc2)c1)\c1ccccc1
InChIKey: QLAVBERHXIFWTE-BQYQJAHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.43, ALogP 5.1, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): C(=C/c1ccc2c(ccn2CCCCn2ccnc2)c1)\c1ccccc1
InChIKey: GNNRQYAVMPWBHZ-CMDGGOBGSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.46, ALogP 5.49, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
InChIKey: WYFUXEOFECMHIM-BUHFOSPRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 430.57, ALogP 5.49, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: DDJXPAZBFKVUFW-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 490.63, ALogP 5.51, HBA 5, HBD 1, PSA 69.56, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
InChIKey: FKLWZMUIZNTDNM-CCEZHUSRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 444.6, ALogP 5.88, HBA 3, HBD 1, PSA 51.1, QED 0.26
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCCNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: MKSOLNWGSYDLBC-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 504.65, ALogP 5.9, HBA 5, HBD 1, PSA 69.56, QED 0.2
Compound (SMILES): O=S(OCCCn1ccc2c(/C=C/c3ccccc3)cccc21)c1ccccc1
InChIKey: YUMFOVNZAQXMJR-FOCLMDBBSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.53, ALogP 5.94, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
InChIKey: ZAHCTCYWUKEKPL-BUHFOSPRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.56, ALogP 5.92, HBA 4, HBD 0, PSA 48.3, QED 0.2
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCOS(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: RSTCRUIYHKRMAK-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 491.61, ALogP 5.93, HBA 6, HBD 0, PSA 66.76, QED 0.16
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@@H](N)CO)cc4Cl)n3)CC2)C1
InChIKey: ORPQQIBFLWCGKE-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 481.96, ALogP 2.31, HBA 8, HBD 2, PSA 117.95, QED 0.62
Compound (SMILES): N[C@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCC4)CC3)no2)cc1F
InChIKey: TUVPHSYYLZDRNL-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.9, ALogP 1.68, HBA 8, HBD 2, PSA 117.95, QED 0.65
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCC4)CC3)no2)cc1F
InChIKey: TUVPHSYYLZDRNL-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.9, ALogP 1.68, HBA 8, HBD 2, PSA 117.95, QED 0.65
Compound (SMILES): CCC(C)(C)C(=O)N1CCN(c2noc(-c3cc(F)c(OCC(N)CO)cc3Cl)n2)CC1
InChIKey: RFNUHQIRXMMLTH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.95, ALogP 2.31, HBA 8, HBD 2, PSA 117.95, QED 0.6
Compound (SMILES): CCC(C)(C)C(=O)N1CCN(c2noc(-c3ccccc3OC)n2)CC1
InChIKey: KAFPLMUUOLVFDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.44, ALogP 2.83, HBA 6, HBD 0, PSA 71.7, QED 0.82
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1F
InChIKey: ODBIGVFIHLGZHT-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.93, ALogP 2.07, HBA 8, HBD 2, PSA 117.95, QED 0.63
Compound (SMILES): N[C@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1F
InChIKey: ODBIGVFIHLGZHT-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.93, ALogP 2.07, HBA 8, HBD 2, PSA 117.95, QED 0.63
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)no2)cc1F
InChIKey: HCNVWVCMZKHSDA-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.96, ALogP 2.46, HBA 8, HBD 2, PSA 117.95, QED 0.62
Compound (SMILES): CC(C)(C(=O)N1CCN(c2noc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)n2)CC1)C(F)(F)F
InChIKey: MPHXWBLICPVOPY-NSHDSACASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 509.89, ALogP 2.46, HBA 8, HBD 2, PSA 117.95, QED 0.55
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)no2)cc1F
InChIKey: CEDDRPZFZJOAPB-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.91, ALogP 2.19, HBA 8, HBD 2, PSA 117.95, QED 0.53
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)no2)cc1F
InChIKey: SDMRQHTYZVIMOS-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.35, ALogP 2.84, HBA 8, HBD 2, PSA 117.95, QED 0.5
Compound (SMILES): N[C@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)no2)cc1F
InChIKey: SDMRQHTYZVIMOS-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 510.35, ALogP 2.84, HBA 8, HBD 2, PSA 117.95, QED 0.5
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4ccccn4)CC3)no2)cc1F
InChIKey: KVYCCNBXJFAKAY-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.9, ALogP 1.58, HBA 9, HBD 2, PSA 130.84, QED 0.52
Compound (SMILES): CCc1cccnc1C(=O)N1CCN(c2noc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)n2)CC1
InChIKey: OJHSIFDJDIZPRA-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.95, ALogP 2.15, HBA 9, HBD 2, PSA 130.84, QED 0.47
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nnc(N3CCN(C(=O)C4CCCC4)CC3)s2)cc1F
InChIKey: VOLMVECKFPZXDV-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484, ALogP 2.53, HBA 8, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2nnc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)s2)cc1F
InChIKey: XZQXFCPKNQPJFO-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 526.42, ALogP 3.31, HBA 8, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2noc(N3CCN(C(=O)C4CCCC4)CC3)n2)cc1F
InChIKey: CMEDIFJXPJNPIU-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 467.93, ALogP 2.07, HBA 8, HBD 2, PSA 117.95, QED 0.63
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2noc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1F
InChIKey: DVOSINKUZKHANI-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.94, ALogP 3.12, HBA 7, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): N[C@@H](CO)COc1cc(Cl)c(-c2noc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)n2)cc1F
InChIKey: AJXAOSOMBAPPOA-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.35, ALogP 2.84, HBA 8, HBD 2, PSA 117.95, QED 0.5
Compound (SMILES): N[C@@H](CO)COc1c(Cl)cc(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1Cl
InChIKey: HECRXSHZABEMJP-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.38, ALogP 2.58, HBA 8, HBD 2, PSA 117.95, QED 0.62
Compound (SMILES): N[C@@H](CO)COc1c(Cl)cc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)no2)cc1Cl
InChIKey: HESBVDQCDNMVTD-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.41, ALogP 2.97, HBA 8, HBD 2, PSA 117.95, QED 0.6
Compound (SMILES): N[C@@H](CO)COc1c(Cl)cc(-c2nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)no2)cc1Cl
InChIKey: NNXHYPWIPVOCAK-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 526.81, ALogP 3.36, HBA 8, HBD 2, PSA 117.95, QED 0.48
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCCCO)cc4Cl)n3)CC2)C1
InChIKey: OKMMRFUDTVMYGN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.94, ALogP 3.38, HBA 7, HBD 1, PSA 91.93, QED 0.63
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCCO)cc4Cl)n3)CC2)C1
InChIKey: GUQYELUWSPKZSS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.91, ALogP 2.99, HBA 7, HBD 1, PSA 91.93, QED 0.72
Compound (SMILES): C[C@H](O)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CC(C)(C)C4)CC3)no2)cc1F
InChIKey: HGBHQAZHQPKOLS-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.94, ALogP 3.37, HBA 7, HBD 1, PSA 91.93, QED 0.7
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@@H](O)CO)cc4Cl)n3)CC2)C1
InChIKey: ZKWDKZAMLVPGBD-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.94, ALogP 2.35, HBA 8, HBD 2, PSA 112.16, QED 0.62
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@H](O)CO)cc4Cl)n3)CC2)C1
InChIKey: ZKWDKZAMLVPGBD-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.94, ALogP 2.35, HBA 8, HBD 2, PSA 112.16, QED 0.62
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@@H]5COC(=O)N5)cc4Cl)n3)CC2)C1
InChIKey: HUMYZIKPMKBMTE-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.95, ALogP 3.1, HBA 8, HBD 1, PSA 110.03, QED 0.63
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCC(=O)O)cc4Cl)n3)CC2)C1
InChIKey: UEHVPZKWNVELOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.9, ALogP 3.08, HBA 7, HBD 1, PSA 109, QED 0.69
Compound (SMILES): CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCCC(=O)O)cc4Cl)n3)CC2)C1
InChIKey: RYEIJLCUOKIDOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 480.92, ALogP 3.47, HBA 7, HBD 1, PSA 109, QED 0.64
Compound (SMILES): O=C(O)CCOc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1F
InChIKey: RNKRXIVHRRCQAV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.9, ALogP 3.22, HBA 7, HBD 1, PSA 109, QED 0.66
Compound (SMILES): O=C(O)C1CN(Cc2cc(Cl)c(-c3nc(N4CCN(C(=O)C5CCCC5)CC4)no3)cc2F)C1
InChIKey: STZOUPXERQYDJW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 491.95, ALogP 2.88, HBA 7, HBD 1, PSA 103.01, QED 0.66
Compound (SMILES): N[C@H](COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1F)COP(=O)(O)O
InChIKey: KSGWFNFXGXWCGV-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 547.91, ALogP 2.18, HBA 9, HBD 3, PSA 164.48, QED 0.39
Compound (SMILES): CCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: WCXYNCOEJKTKIB-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 26.33 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.44, ALogP 3.68, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: BZUCYSTYXVHZSB-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 61.75 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.47, ALogP 4.07, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: RJSAZDFVYLKJQV-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 62.19 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.49, ALogP 4.46, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)C)cc3CN1CC2
InChIKey: IRECDGNNIQNOJK-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 128.14 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.49, ALogP 4.32, HBA 4, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: PLCWEVBEXIVMCL-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 133.05 nM (pChEMBL 6.880000114440918)
Descriptors: MW 357.52, ALogP 4.85, HBA 4, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCC(C)C)cc3CN1CC2
InChIKey: HSNYXCLIIFCSNB-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 79.54 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.52, ALogP 4.71, HBA 4, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CCC(C)Cc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: BMFJFECGESTBHX-UWBLVGDVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 403.42 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.52, ALogP 4.71, HBA 4, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)(C)C)cc3CN1CC2
InChIKey: UBEYCBQVUSZUDM-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 633.79 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.52, ALogP 4.71, HBA 4, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC4CCC4)cc3CN1CC2
InChIKey: ALDCLQHVTZPMQV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 379.28 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.5, ALogP 4.46, HBA 4, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC4CC4)cc3CN1CC2
InChIKey: BXKNYHFWOFQBGA-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 66.21 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.48, ALogP 4.07, HBA 4, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCl)cc3CN1CC2
InChIKey: JMWRDCITGMOBIH-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 16.43 nM (pChEMBL 7.78000020980835)
Descriptors: MW 349.88, ALogP 3.9, HBA 4, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCCl)cc3CN1CC2
InChIKey: PEPCSPDWNABCAC-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.91, ALogP 4.29, HBA 4, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)Cl)cc3CN1CC2
InChIKey: XIZKQKJWNKJOOA-NBFOKTCDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 45.82 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.91, ALogP 4.29, HBA 4, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCCCl)cc3CN1CC2
InChIKey: MRYWDVLOYWQXCU-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 718.74 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.94, ALogP 4.68, HBA 4, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIKey: RNMIPUHUAVCLHQ-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.69, ALogP 4.46, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): FC(F)(F)[C@@]1(C#CC2CC2)OCNc2ccc(Cl)cc21
InChIKey: OUPZQIHXCXYCAB-ZDUSSCGKSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.69, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC#N)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YPMBNCFSXARQKQ-BYABWDNHSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1227.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)COC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XVVFLTOUXGEOFG-XTGOEAPLSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1232.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JGCVTFLICCNHDD-UWSHHPTNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1287.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HDDQPUWVEGJFLL-WIQLLUQNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1301.77
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(F)(F)C2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GXYKQROUIHVBLB-DBMJAXCJSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1307.72
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CC3CCC(C2)O3)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PYFZTPSOXCTLKR-ZFLRWPENSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1313.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(C#N)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: IYDFPAWMYKBYLZ-HOXVUOHSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1310.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN(C)CCOC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OMMWALDDOGNKQM-LSIABQMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1289.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CN2CCN(CCOC)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KQZKQPCMHFSLEK-ZXVPZRJPSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1344.84
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CCN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OVNDMANGULXPPV-WIQLLUQNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1301.77
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)COCCN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: MGJXVGYEHYGJSG-BURKWPIKSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1331.79
Compound (SMILES): CCC(=O)c1cc(OC)c(OC)cc1O
InChIKey: ALCVPHLELNYTNG-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 210.23, ALogP 2, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CCCC(=O)c1cc(OC)c(OCC(=O)OC)cc1O
InChIKey: BJWMMGAKWCDFIJ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.29, ALogP 1.94, HBA 6, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)c(C(C)=O)c(-c4cc(OC)c(OC)c(OC)c4)c3c2N)cc1
InChIKey: ILTHGBCIUFBFBA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.58, ALogP 5.32, HBA 9, HBD 1, PSA 109.97, QED 0.32
Compound (SMILES): COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: QOBBZSOOCFHSJJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.53, ALogP 4.89, HBA 8, HBD 1, PSA 100.74, QED 0.32
Compound (SMILES): COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)c(OC)c1
InChIKey: HYUMLAJQSZEPRH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.55, ALogP 4.9, HBA 9, HBD 1, PSA 109.97, QED 0.29
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(F)c(CCc3cccc(Cl)c3)[nH]c(=O)c2Br)c1
InChIKey: HMMZCXPNFXLGBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.14, ALogP 6.03, HBA 3, HBD 1, PSA 65.88, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(F)c(CCc3ccncc3)[nH]c(=O)c2Br)c1
InChIKey: VCIOOOVCSTWLKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.68, ALogP 4.77, HBA 4, HBD 1, PSA 78.77, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cc3ccccc3)c[nH]c(=O)c2Br)c1
InChIKey: XWHQZDJOVBSUMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 415.67, ALogP 5.05, HBA 3, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(OC)cc23)CC1.Cl
InChIKey: UQYGKCDCFVQCHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(F)ccc23)CC1.Cl
InChIKey: RXNTVQXUPSGMRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.5, ALogP 4.14, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: IMXIQBIYZMWUFB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using biotinylated histone H4 as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr by DELFIA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.4, ALogP 1.58, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(CCOc3cccnc3)c[nH]c(=O)c2Br)c1
InChIKey: ZEMGQXMMRIHYBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.69, ALogP 4.47, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(CCOc3ccncc3)c[nH]c(=O)c2Br)c1
InChIKey: WCSMOQVSVRBZII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase Y181C mutant
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.69, ALogP 4.47, HBA 5, HBD 1, PSA 88, QED 0.6