lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: OOAHOYZUAKQYMO-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 536.68, ALogP 4.23, HBA 5, HBD 4, PSA 116.05, QED 0.25
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)Nc1ccccc1
InChIKey: QWWDTGSULXUJKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 338.43, ALogP 5.37, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC1CCN(C(=O)[C@H](CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LUYRHAKKGKFCME-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was measured by its ability to cleave the synthetic substrate S-2238(D-Phe-Pip-Arg-pNA)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.62, ALogP 3.43, HBA 6, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: XUEHUCHMGFVLKC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.33, ALogP 1.98, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(F)cc1
InChIKey: QRTYIWISVDHTKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 297.36, ALogP 1.85, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(O)C[C@]1(O)C[C@@H](CCc2ccccc2)Oc2ccc(F)cc21
InChIKey: ZAEJBEGSWLFDJP-DNVCBOLYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 330.36, ALogP 3.27, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): NCC1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: PPZSYYWPALHGHI-KRJOACHSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 366.45, ALogP 2.94, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): NCCCCC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1)C(=O)O
InChIKey: OHXQRUJAVMZGBC-GEVKEYJPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.67, ALogP 3.55, HBA 4, HBD 5, PSA 140.55, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(CO)n2C1CCCC1
InChIKey: URRPZVFWMHHCKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.48, ALogP 5.08, HBA 6, HBD 2, PSA 86.19, QED 0.49
Compound (SMILES): COCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: QFGLDTYKBHQKAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.51, ALogP 5.73, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-NQHRYMMQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: BFSCZVRTAJULMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 571.41, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2F)c1)C(F)(F)F
InChIKey: KXSXYCSOMCYPSO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: KBCYRJMHJBESOS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 80001.84 nM (pChEMBL 4.099999904632568)
Descriptors: MW 559.52, ALogP 7.94, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): COc1cc(OC2CCN([C@H]3CCCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XMCRJVIWAZBDSM-PMERELPUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 630.72, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: QHEHKANREXVIRF-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 533.9, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.29
Compound (SMILES): CC(=O)Oc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccccc1
InChIKey: SKOZBBRNMHJIAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.46, ALogP 6.07, HBA 4, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CCCCCC/C(O)=C\C/C=C\C/C=C\C=C\CCCCC(=O)O
InChIKey: SFPYNTAVIURSKM-SRLOJJFGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.5, ALogP 6.49, HBA 2, HBD 2, PSA 57.53, QED 0.16
Compound (SMILES): CC(=O)Oc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: APQGWTHLTGQNKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.3, ALogP 2.74, HBA 5, HBD 1, PSA 76.49, QED 0.87
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIKey: PBSGWFPEZKVLMD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.44, ALogP 6.43, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): COc1ccccc1C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2OC)N(CC2CC2)C(=O)N1CC1CC1
InChIKey: WWJIOVFCXOTDHG-ZBVBGGFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 494.63, ALogP 3.51, HBA 5, HBD 2, PSA 82.47, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: OSZJSJNNCXUCMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 233.29, ALogP 3.03, HBA 4, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: WZUDPLFSAAODQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.43, ALogP 4.24, HBA 7, HBD 2, PSA 98.36, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2ccc(Cl)c(Cl)c2O1
InChIKey: UWYXUWTWABPVGW-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cccc(Cl)c2O1
InChIKey: ZYRJABYKSVRPKI-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 256.69, ALogP 2.17, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): NCc1cccc(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)c1
InChIKey: FJIIFJMUKPRFTH-UZLBHIALSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 360.4, ALogP 3.41, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1
InChIKey: BRXHBAFNICPNFH-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: ARI(aldose reductase inhibitor) enantiospecificity against human placental aldose reductase.
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 274.68, ALogP 2.31, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIKey: RRJBMYLAXVCLQD-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: ARI(aldose reductase inhibitor) enantiospecificity against human placental aldose reductase.
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-ZODMCCGTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc(C)[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XPBLYKQSZGYHMD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 600.72, ALogP 4.75, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): COc1cc(OC2CCN(Cc3c(C)cc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: DECUNECFRZAJTC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 600.72, ALogP 4.75, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): COc1cc(OC2CCN(C(=O)c3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: NKIOCWCMFVGTGE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 600.67, ALogP 4.08, HBA 7, HBD 0, PSA 115.56, QED 0.31
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JLYOTGQSNHLLQR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 90011.91 nM (pChEMBL 4.050000190734863)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)N([C@H](Cc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: LVPYZGHMMIKQDG-BJKOFHAPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.65, ALogP 2.29, HBA 4, HBD 4, PSA 131.62, QED 0.19
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: KYOXMULHHYZUAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 344.38, ALogP 1.76, HBA 8, HBD 4, PSA 133.33, QED 0.53
Compound (SMILES): CCCCc1sc(-c2ccccc2)nc1OC(C)=O
InChIKey: NEOJOUJFNJKBMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 275.37, ALogP 4.08, HBA 4, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1CS(=O)(=O)NCCCCc1c[nH]cn1
InChIKey: XYDJTIGZCSLCAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.39, ALogP 1.76, HBA 5, HBD 2, PSA 117.99, QED 0.41
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCCCc1c[nH]cn1
InChIKey: GCZUCVILIRVEAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 293.39, ALogP 1.85, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): Cc1c[nH]c(=O)[nH]c1=O
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to recombinant human ATAD2 (982 to 1108 amino acids) bromodomain radiolabelled at methyl groups of leucine, valine, isoleucine, methionine expressed in Escherichia coli BL21 (DE3) by NMR titration
Measurement: Kd = 10000000 nM (pChEMBL 2)
Descriptors: MW 126.11, ALogP -0.63, HBA 2, HBD 2, PSA 65.72, QED 0.49
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCC2CCCCC2)c1)C(F)(F)F
InChIKey: HAAQJFJWWULHGI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.49, ALogP 6.81, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): Cc1sc(-c2ccc(S(N)(=O)=O)cc2)nc1O
InChIKey: KIKHSRBZGMKBIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.33, ALogP 1.47, HBA 5, HBD 2, PSA 93.28, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: KZUNEZDWOCAYAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 221.28, ALogP 2.83, HBA 4, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): Cc1sc(-c2ccc(C(=O)OCCc3ccccc3)cc2)nc1O
InChIKey: FIINYJNFYMRPIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.42, ALogP 4.22, HBA 5, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: CYTZASCNUGMIJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.79, ALogP 4.09, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CNCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KXVFQXVLMGMAOA-NQIIRXRSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.48, ALogP 3.16, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NCC=C1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: FUMDHGFBMAYXOX-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 364.44, ALogP 2.82, HBA 3, HBD 2, PSA 66.56, QED 0.81
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: QQBBADSFCOGOJH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 658.65, ALogP 5.29, HBA 7, HBD 0, PSA 98.49, QED 0.19
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WGXJHFJKJUSPCF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 604.68, ALogP 4.58, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): CCCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)ccc[n+]1[O-]
InChIKey: ZFXYABBFSXSNNG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 614.74, ALogP 5.09, HBA 7, HBD 0, PSA 98.49, QED 0.24
Compound (SMILES): NCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: QOFVXCHWHWXKBR-VWLOTQADSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.61, ALogP 3.31, HBA 3, HBD 4, PSA 103.25, QED 0.4
Compound (SMILES): CC(C)[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: FNLOGUUFJQFIER-GXTWGEPZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 268.28, ALogP 2.3, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN(C)C)c2)cc1
InChIKey: CQVCPSUMZXOSTH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 577.63, ALogP 4.17, HBA 10, HBD 1, PSA 105.15, QED 0.25
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(COc2ccc(C(=O)c3ccccc3)c(O)c2Cc2ccccc2)cc1
InChIKey: QNSCNJZOPRCROG-IMRQLAEWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 537.66, ALogP 6.28, HBA 6, HBD 2, PSA 75.63, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1
InChIKey: GXQHRTUEJNRJII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.34, ALogP 3.88, HBA 4, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1
InChIKey: LBVHSESCWCJRKT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.35, ALogP 4.49, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)sc1-c1ccccc1
InChIKey: KUOOEYKNEXFFMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.32, ALogP 4.32, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc(C)[n+]([O-])c3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: RZOGTYWRZGCKBL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): NCC1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-YFIBMDDPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): C=C(Cl)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NC
InChIKey: SMINKHULPBBZJV-JZWVFAODSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.46, ALogP 5.15, HBA 3, HBD 4, PSA 94.22, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cnc2ccccc2c1)[C@@H](O)C[C@@H](CC(C)C)C(=O)NC
InChIKey: AVAFTNXAWHSWFA-REIYTJMXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.56, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(Cl)cc1
InChIKey: MVPWJPFOERRNKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.81, ALogP 2.36, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): COc1cccc2c1CC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C2
InChIKey: MNNMWEOINNJPCF-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.5, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCN(Cc1cccs1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: QEYDMNFIIPJGKU-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.48, ALogP 4.53, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=S(=O)(NCCCc1c[nH]cn1)c1cccs1
InChIKey: WUFRNFUWTSCJDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.37, ALogP 1.38, HBA 4, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Cn1cc[n+](S(=O)(=O)NCCCCc2c[nH]cn2)c1
InChIKey: FGOJYPWBTWWVSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 284.37, ALogP -0.26, HBA 4, HBD 2, PSA 83.66, QED 0.54
Compound (SMILES): C(\Cc1ccccc1)=N/N(Cc1ccccc1)Cc1ccccc1
InChIKey: KSFNSOTYVOMLOU-HAVVHWLPSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 4.92, HBA 2, HBD 0, PSA 15.6, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1O
InChIKey: REGRZFZFPDDXIW-SOFGYWHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(O)c1
InChIKey: TUCRGTOIEKYIRD-FNORWQNLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1642.27 nM (pChEMBL 5.789999961853027)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)c2)CC1
InChIKey: ZBUVLKISMDQWPH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.5, ALogP 1.23, HBA 6, HBD 0, PSA 98.31, QED 0.66
Compound (SMILES): Cc1sc(-c2ccc([N+](=O)[O-])cc2)nc1O
InChIKey: ZRGGWSWZIIGAAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.25, ALogP 2.73, HBA 5, HBD 1, PSA 76.26, QED 0.64
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: GTLYPMCHYLJPTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.42, ALogP 5.05, HBA 5, HBD 1, PSA 65.96, QED 0.56
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccncc1
InChIKey: WYCMPKPVJANJQL-PXLXIMEGSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 301.39, ALogP 4.12, HBA 3, HBD 0, PSA 28.49, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(N)=O)C(C)C
InChIKey: QKAOQHIHNMIAQQ-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 524.57, ALogP 1.76, HBA 6, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): CCC[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: ODPTZSKBYUUDCS-QMTHXVAHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 268.28, ALogP 2.44, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CCOC(=O)CCC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: VJIUAGDPAXFIEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.45, ALogP 4.73, HBA 6, HBD 0, PSA 65.49, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN(C)C)c2)cc1
InChIKey: QAYBUBGSILAAPP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 563.6, ALogP 3.78, HBA 10, HBD 1, PSA 105.15, QED 0.35
Compound (SMILES): COC(=O)CCCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
InChIKey: FIMDOJGUQJFHTD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 606.62, ALogP 4.56, HBA 11, HBD 1, PSA 128.21, QED 0.22
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCC(=O)O)c2)cc1
InChIKey: YOUSJXJDRAULJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 578.57, ALogP 4.08, HBA 10, HBD 2, PSA 139.21, QED 0.24
Compound (SMILES): Oc1nc(-c2ccncc2)sc1-c1ccccc1
InChIKey: FAHWFDUZDMPEAA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)nn(Cc2ccc(Br)cc2F)c(=O)c1C
InChIKey: AELHTGPZSMCCHY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 369.19, ALogP 2.44, HBA 4, HBD 1, PSA 72.19, QED 0.9
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccc(Cl)cc12
InChIKey: HTKRUXWKMYQBSI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.82, ALogP 4.99, HBA 5, HBD 1, PSA 68.01, QED 0.5
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2c1
InChIKey: DRZUORMUNFTKQD-ZODMCCGTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12
InChIKey: IJMOQPWUPWPCFU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.72, ALogP 4.74, HBA 5, HBD 1, PSA 68.01, QED 0.5
Compound (SMILES): CNC(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: LKHQKJYBQSVJAX-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.52, ALogP 3.19, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): O=[N+]([O-])c1c(F)cccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: XWNQFZQZCQGEMG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.4, ALogP 6.69, HBA 6, HBD 1, PSA 85.07, QED 0.16
Compound (SMILES): COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)c1
InChIKey: IRQGWRXNIWWMMU-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 494.63, ALogP 3.51, HBA 5, HBD 2, PSA 82.47, QED 0.53
Compound (SMILES): Cc1sc(-c2ccccn2)nc1O
InChIKey: KCYZXXZSLRXNOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 192.24, ALogP 2.22, HBA 4, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\N(Cc1ccccc1)Cc1ccccc1
InChIKey: WRKGHWGHBGUDNA-OCEACIFDSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.5, ALogP 5.44, HBA 3, HBD 0, PSA 24.83, QED 0.54
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\C1CCCCC1
InChIKey: BPNKIHDRZOCGOV-CJLVFECKSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.45, ALogP 5.25, HBA 2, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: ZLCHFOOBFJVODQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): OCc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)o1
InChIKey: LDUYSXZYHYVZPD-FYJGNVAPSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 3.81, HBA 4, HBD 1, PSA 48.97, QED 0.53
Compound (SMILES): Clc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)s1
InChIKey: BIIFHIPNZHIUDL-FYJGNVAPSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.88, ALogP 5.44, HBA 3, HBD 0, PSA 15.6, QED 0.43
Compound (SMILES): CC(C)c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: AKRWANCWQLCUDH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.5, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: CWVNWFFEGYHQMS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.54, ALogP 5.8, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2c1CCCC2
InChIKey: QJZIGPVOTXIJRK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.4, ALogP 2.69, HBA 6, HBD 1, PSA 85.08, QED 0.74
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)O)c1O
InChIKey: HDBWMGZLYXIPTD-YVLHZVERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.52, ALogP 4.11, HBA 6, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): COC(=O)CCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
InChIKey: KNCYVPWSDRUANJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 592.6, ALogP 4.17, HBA 11, HBD 1, PSA 128.21, QED 0.24
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCC(=O)O)c2)cc1
InChIKey: GUYZWSHWBLUIHH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 550.52, ALogP 3.3, HBA 10, HBD 2, PSA 139.21, QED 0.36
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2ccccc2O)c1O
InChIKey: XOYUIDGKEKKNEV-UCQKPKSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 505.62, ALogP 5.35, HBA 7, HBD 3, PSA 95.86, QED 0.22
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCN3CCCC3)c2)cc1
InChIKey: BCGHSMJUTFDZQE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 4.3, HBA 8, HBD 1, PSA 86.69, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1
InChIKey: YQAKORGQQCUKEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 283.35, ALogP 4.19, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: OWDSSIDYHAEOHU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 316.45, ALogP 2.26, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)ccc[n+]1[O-]
InChIKey: LVQUZJFEXPYANX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.72, ALogP 4.7, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
InChIKey: LCUWRKGCTXXCBV-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 534.7, ALogP 5.85, HBA 3, HBD 2, PSA 64.01, QED 0.27
Compound (SMILES): CSc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(SC)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: BZDQGKJBMUHQGC-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 598.83, ALogP 6.51, HBA 5, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): COc1ccc2nc(-c3nc(O)c(C)s3)sc2c1
InChIKey: GVTWZQHIWMLWEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.36, ALogP 3.44, HBA 6, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): c1ccc(CN(Cc2ccccc2)/N=C2\CCCc3ccccc32)cc1
InChIKey: OXFCHCMQOPHRNW-OCOZRVBESA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.47, ALogP 5.43, HBA 2, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1cccc(Cl)c1
InChIKey: DVKQEXDLGAQOLQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CJYJOFHMOJCKDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 457.49, ALogP 1.59, HBA 8, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12
InChIKey: MVGRHDQQJXAAAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 453.46, ALogP 1.45, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): CCc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)o1
InChIKey: PNQNSWREAWSGSX-PXLXIMEGSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 318.42, ALogP 4.88, HBA 3, HBD 0, PSA 28.74, QED 0.46
Compound (SMILES): COc1cc(OC2CCN(Cc3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: ZXKPMCMERGPPGO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 556.66, ALogP 4.9, HBA 7, HBD 0, PSA 84.44, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)cc1
InChIKey: IBEFZWIXMAEVAT-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 626.75, ALogP 4.07, HBA 7, HBD 4, PSA 122.93, QED 0.19
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccncc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccncc2)N1Cc1ccc(CO)cc1
InChIKey: NDDPZDNJJKSILL-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 568.67, ALogP 2.84, HBA 7, HBD 4, PSA 130.25, QED 0.23
Compound (SMILES): CCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: YVBZPEUAWVSUKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 428.48, ALogP 5.02, HBA 7, HBD 2, PSA 98.36, QED 0.36
Compound (SMILES): CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: FPSZQGGFAOONEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.54, ALogP 5.8, HBA 7, HBD 2, PSA 98.36, QED 0.28