lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: LQZDUXWDGKNMKO-RCWRDMIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.77, ALogP 1.19, HBA 6, HBD 8, PSA 198.53, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: OUEPZYUOSCFDQP-KNQMZNJRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 653.83, ALogP 1.1, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QJUZPWFCCBHWMA-RCWRDMIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 645.83, ALogP 0.74, HBA 7, HBD 8, PSA 215.6, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: YFMXTASVCKMSRI-HNFHZZGTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.85, ALogP 0.88, HBA 7, HBD 8, PSA 215.6, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IMOBLHMHUQICCG-XCUOUWGKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 687.91, ALogP 1.52, HBA 7, HBD 8, PSA 215.6, QED 0.05
Compound (SMILES): N=C(N)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: JXJBQAMLLCEHTI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of dengue virus-2 NS2B-NS3 protease
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 312.33, ALogP 1.52, HBA 4, HBD 6, PSA 150.1, QED 0.22
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc21
InChIKey: VPFTUBUUGHYJNO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.97, ALogP 4.3, HBA 8, HBD 1, PSA 104.91, QED 0.38
Compound (SMILES): CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)OC1c1ccc(C(=O)O)cc1
InChIKey: KDEDOODADMIALK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 437.46, ALogP 4.84, HBA 5, HBD 1, PSA 92.09, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2c(sc(=S)n2-c2c(C)cccc2C)c1=O
InChIKey: DEBDNTGDZGESAJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 618.21, ALogP 7.15, HBA 10, HBD 0, PSA 74.19, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HZAMVGCSGRMXFV-ABYARXGNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease expressed in Escherichia coli using Abz-RRRRSAG-nY-NH2 as substrate preincubated for 20 mins followed by addition of substrate measured after 60 mins by fluorescence assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 655.78, ALogP 1.58, HBA 7, HBD 9, PSA 208.22, QED 0.08
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: Inhibition of recombinant West Nile virus NS2B-NS3 protease using Pyr-RTKR-AMC as substrate assessed as change in fluorescence intensity preincubated for 15 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 506.44, ALogP 6.13, HBA 7, HBD 1, PSA 83.39, QED 0.24
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sccc3CN1CC2
InChIKey: FJUALPUCFNOCDA-ZDUSSCGKSA-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 = 88.02 nM (pChEMBL 7.050000190734863)
Descriptors: MW 287.38, ALogP 3.12, HBA 4, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIKey: HMGTWSUSNAFUEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Ki = 28505 nM (pChEMBL 4.539999961853027)
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: Ki = 631 nM (pChEMBL 6.199999809265137)
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: Ki = 10857 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCn1ccnc1)\c1ccccc1
InChIKey: QMVYNHXRCVEECP-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 = 360 nM (pChEMBL 6.440000057220459)
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: 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 = 440 nM (pChEMBL 6.360000133514404)
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: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Ki = 340 nM (pChEMBL 6.46999979019165)
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: Ki = 730 nM (pChEMBL 6.139999866485596)
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: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Ki = 740 nM (pChEMBL 6.130000114440918)
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: Ki = 540 nM (pChEMBL 6.269999980926514)
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: Ki = 640 nM (pChEMBL 6.190000057220459)
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: Ki = 1190 nM (pChEMBL 5.920000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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)C4CCCC4)CC3)no2)cc1F
InChIKey: ODBIGVFIHLGZHT-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
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(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 = 40.83 nM (pChEMBL 7.389999866485596)
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(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 = 38.63 nM (pChEMBL 7.409999847412109)
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(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 = 17.61 nM (pChEMBL 7.75)
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(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 = 7.54 nM (pChEMBL 8.119999885559082)
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(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 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.52, ALogP 4.85, HBA 4, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCC(C)Cc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: BMFJFECGESTBHX-UWBLVGDVSA-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 = 29.1 nM (pChEMBL 7.539999961853027)
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(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 = 189.99 nM (pChEMBL 6.71999979019165)
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(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 = 34.23 nM (pChEMBL 7.46999979019165)
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(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 = 11.51 nM (pChEMBL 7.940000057220459)
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(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 = 34.36 nM (pChEMBL 7.460000038146973)
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(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 = 18.38 nM (pChEMBL 7.739999771118164)
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(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 = 16.49 nM (pChEMBL 7.78000020980835)
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(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 = 12.02 nM (pChEMBL 7.920000076293945)
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 presence of substrate by UV-spectrophotometric method
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 317.69, ALogP 4.46, HBA 2, HBD 1, PSA 38.33, QED 0.78
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)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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
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 = 0.9 nM (pChEMBL 9.050000190734863)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
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: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
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 after 30 mins
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
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 after 30 mins
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
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: 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 = 2600 nM (pChEMBL 5.579999923706055)
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)c(OC)c1
InChIKey: HYUMLAJQSZEPRH-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 = 3600 nM (pChEMBL 5.440000057220459)
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 K103N 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 K103N 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 K103N mutant
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.67, ALogP 5.05, HBA 3, HBD 1, PSA 65.88, QED 0.65
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 PRMT-1 using biotinylated-histone H4 as substrate after 1 hr by DELFIA
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
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 K103N mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 K103N mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.69, ALogP 4.47, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1
InChIKey: SRCLNNQHLDDRMC-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 K103N mutant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.69, ALogP 4.57, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): Cc1[nH]c(=O)c(Br)c(Oc2cc(Cl)cc(C#N)c2)c1Cc1ccccc1
InChIKey: ZUWGSIRYVVRFFQ-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 K103N mutant
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.7, ALogP 5.35, HBA 3, HBD 1, PSA 65.88, QED 0.61
Compound (SMILES): Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCOc1ccccc1
InChIKey: DRFLVPFZPYVDBL-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 K103N mutant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.28, ALogP 5.28, HBA 4, HBD 1, PSA 75.11, QED 0.59
Compound (SMILES): Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1ccncc1
InChIKey: RBWHRCDZSIAIRC-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 K103N mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.29, ALogP 5.22, HBA 4, HBD 1, PSA 78.77, QED 0.6
Compound (SMILES): COc1cccc2c(C(=O)N3CCN(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: HKDNZWSVLVVYEP-LMOVPXPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human cannabinoid CB1 receptor expressed in Sf9 insect cells after 70 mins by scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: YTYAKTGPSFZMRK-GNXQHMNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human cannabinoid CB1 receptor expressed in Sf9 insect cells after 70 mins by scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 397.56, ALogP 4.39, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): COC(=O)c1cc2cc(NCc3c(C)cccc3Cl)cnc2[nH]1
InChIKey: KNTPBVJWLVSQOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NCc3cccs3)cnc2[nH]1
InChIKey: CVNGIJDNTWLTPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 287.34, ALogP 3.02, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc[nH]n3)cnc2[nH]1
InChIKey: YABPBMZTKLWFAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 271.28, ALogP 1.68, HBA 5, HBD 3, PSA 95.69, QED 0.63
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53