lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: KIMVXFQFPVKELQ-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.62, ALogP 7.06, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1C
InChIKey: JOOVAPAEQVWZMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: PNEMWQVQIVXXIX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.37, ALogP 1.63, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XYVDRLPWUBVVHJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.33, ALogP 1.75, HBA 6, HBD 0, PSA 117.9, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1
InChIKey: FBKFDSUZBVDZIX-FFGDOFBPSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: Inhibition of p53 binding to Glutathione S-transferase 2 (hdm2-GST)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1209.76
Compound (SMILES): CCCCc1nn(CC(=O)c2cc(OC)ccc2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFIVSTVKNZPDDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.62, ALogP 4.18, HBA 10, HBD 1, PSA 129.81, QED 0.23
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](CC3CCCCC3)N3C(=O)N[C@H](CCCN=C(N)N)C3=O)CC2)c(C)c1
InChIKey: MHYGRXQNBCVPBJ-ISKFKSNPSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.7, ALogP 2.27, HBA 5, HBD 3, PSA 137.36, QED 0.2
Compound (SMILES): Cc1c(CC(=O)O)nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c1C
InChIKey: GOXYYTFXRIUADE-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.38, ALogP 3.16, HBA 6, HBD 1, PSA 85.08, QED 0.73
Compound (SMILES): Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1O
InChIKey: ZIOLQODQYJBFIK-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.25, ALogP 3.84, HBA 3, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: RCNUENIVKDGSSE-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.61, ALogP 4.68, HBA 3, HBD 2, PSA 64.01, QED 0.63
Compound (SMILES): Cc1cccc(C)c1N1CCN(C(=O)[C@@H](CC2CCCCC2)N2C(=O)N[C@H](CCCN=C(N)N)C2=O)CC1
InChIKey: NIVVQBFSLKXZPE-DHIUTWEWSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.7, ALogP 2.27, HBA 5, HBD 3, PSA 137.36, QED 0.2
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@@H](CC2CCCCC2)N2C(=O)N[C@H](CCCN=C(N)N)C2=O)CC1
InChIKey: NAVRILVWKHYMJC-FYYLOGMGSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.67, ALogP 1.96, HBA 5, HBD 3, PSA 137.36, QED 0.2
Compound (SMILES): COc1cc(OC2CCN(C3CCCc4c3ccc[n+]4[O-])CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: GRKWMUZMGMYCOJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 612.73, ALogP 5.01, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KIZXSCWJJPXJMB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 640.66, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.26
Compound (SMILES): CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(CC2CC2)C(=O)N1CC1CC1
InChIKey: WVVSZAZDAIVXOJ-ZRNYENFQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.55, ALogP 3.1, HBA 3, HBD 2, PSA 64.01, QED 0.69
Compound (SMILES): COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1
InChIKey: XZKOCRLLAUYWLK-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 = 0.11 nM (pChEMBL 9.960000038146973)
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](Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(F)cc2)N1Cc1ccc(CO)cc1
InChIKey: PSHUCZKRZJVSPI-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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 602.68, ALogP 4.33, HBA 5, HBD 4, PSA 104.47, QED 0.22
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](CC2CCCCC2)[C@H](O)[C@@H](O)[C@@H](CC2CCCCC2)N1Cc1ccc(CO)cc1
InChIKey: CLIJYYKSHOUGGU-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 578.79, ALogP 5.51, HBA 5, HBD 4, PSA 104.47, QED 0.3
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIKey: VZPGIYJALNDTGL-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 = 0.0283 nM (pChEMBL 10.550000190734863)
Descriptors: MW 452.47, ALogP 1.33, HBA 8, HBD 5, PSA 194.41, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)cc2)CC1
InChIKey: UCEDOYMXRBWHTD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.5, ALogP 1.23, HBA 6, HBD 0, PSA 98.31, QED 0.66
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: JBIVFDGEOHVKPB-STZFKDTASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.54, ALogP 4.99, HBA 5, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccc(F)c(F)c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(F)c(F)c2)N1Cc1ccc(CO)cc1
InChIKey: OBRPRLIEMNDOGJ-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 638.66, ALogP 4.61, HBA 5, HBD 4, PSA 104.47, QED 0.19
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: YWOITRAWXNSFNB-FETINEJHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity in extracellular ELISA-based assay for Grb2 SH2 domain
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 746.8, ALogP 3.81, HBA 6, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc1
InChIKey: JALUSMFQYPVKFS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 592.6, ALogP 3.55, HBA 7, HBD 3, PSA 143.44, QED 0.33
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: HQGWTXXZVBZBPH-OAHLLOKOSA-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 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C1CN(c2cccc(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FOOMDLMKDLSIIG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc3ccccc3cc12
InChIKey: ZQASTKQBKPBKIR-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.45, ALogP 3.83, HBA 6, HBD 1, PSA 85.08, QED 0.46
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1F
InChIKey: JJBGHSVXZJULGS-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 535.43, ALogP 7.09, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: BWTNDBKCQZCMSA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.37, ALogP 1.63, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIKey: HQRSMNLSFMUJPL-KOSHJBKYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.53, ALogP 3.07, HBA 5, HBD 3, PSA 91.48, QED 0.64
Compound (SMILES): NCCC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: GQDOZDXWIPGDGI-FQEVSTJZSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.47, ALogP 2.65, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): Cc1cc(C)cc(COCC(N)Cc2c[nH]c3ccccc23)c1
InChIKey: LSAWEFOQDMPCLG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 308.43, ALogP 3.87, HBA 2, HBD 2, PSA 51.04, QED 0.73
Compound (SMILES): Cc1sc(-c2ccc(C(N)=O)cc2)nc1O
InChIKey: GTCAVMRJMVWGHG-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 234.28, ALogP 1.92, HBA 4, HBD 2, PSA 76.21, QED 0.83
Compound (SMILES): Cc1sc(-c2ccc(SC(F)(F)F)cc2)nc1O
InChIKey: BMMDGGIPZXINKF-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 291.32, ALogP 4.44, HBA 4, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1O
InChIKey: BYFYHDSKDLLLAN-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 225.7, ALogP 3.48, HBA 3, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): Cc1sc(-c2ccc(Br)cc2)nc1O
InChIKey: UTRIDHIHMMXCHX-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 270.15, ALogP 3.59, HBA 3, HBD 1, PSA 33.12, QED 0.86
Compound (SMILES): NCCN1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: ODAGWGUCKWUZTJ-APWZRJJASA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 367.44, ALogP 1.41, HBA 4, HBD 2, PSA 69.8, QED 0.83
Compound (SMILES): CCCCc1nn(CC(OCC(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
InChIKey: PUWFRFYBPKHEID-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.64, ALogP 3.22, HBA 10, HBD 4, PSA 134.8, QED 0.2
Compound (SMILES): CCCCc1nn(CC(OCC(=O)OCC)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HQGRCVAXUMMAKB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 581.68, ALogP 4.6, HBA 10, HBD 1, PSA 129.81, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-TUSQITKMSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: BRLJUNDZVYTTDM-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 551.89, ALogP 7.61, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCCc2c[nH]cn2)cc1
InChIKey: IYOIMTZORFMANH-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 310.34, ALogP 1.23, HBA 5, HBD 2, PSA 117.99, QED 0.45
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: YDCSNPSSWBJJIR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.35, ALogP 1.72, HBA 5, HBD 0, PSA 98.55, QED 0.79
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: MHNVFOGDZKNSRC-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.32, ALogP 3, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GOKSNIJPDRLOBQ-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 471.51, ALogP 1.98, HBA 8, HBD 6, PSA 187.76, QED 0.3
Compound (SMILES): Cc1sc(-c2ccc(C#N)cc2)nc1O
InChIKey: UERMHSWXIXUWQQ-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 216.26, ALogP 2.7, HBA 4, HBD 1, PSA 56.91, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(Cc3ccccn3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KLOXSLGBSGTFCB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.66, ALogP 4.9, HBA 7, HBD 0, PSA 84.44, QED 0.41
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-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 = 60006.74 nM (pChEMBL 4.21999979019165)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): COc1cc(OC2CCN(Cc3ccccc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: PZXNJBACJZRIPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.68, ALogP 5.5, HBA 6, HBD 0, PSA 71.55, QED 0.38
Compound (SMILES): Oc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccccc1
InChIKey: KSFWMLJYONRPPI-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 329.42, ALogP 5.85, HBA 3, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): CCCCc1sc(-c2ccccc2)nc1O
InChIKey: ASOLFODTRRSWOB-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 233.34, ALogP 3.86, HBA 3, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): O=C(NC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: JQRGZCIIOMPAEJ-KDOFPFPSSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 338.4, ALogP 2.18, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): O=C(N1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: XSIRNWJXBZIYEQ-PBHICJAKSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.37, ALogP 1.74, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): Cc1cc(C)cc(COCC(N)Cc2ccc3ccccc3c2)c1
InChIKey: AMYNKJAEPXTVQR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.45, ALogP 4.54, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIKey: MBGKVLLSSVDNHB-CCFGZORBSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 338.4, ALogP 2.12, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): NC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: JBVFPTKZYNRPII-KDOFPFPSSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 338.4, ALogP 2.26, HBA 3, HBD 2, PSA 66.56, QED 0.89
Compound (SMILES): NCC(=O)N1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: UKMOUADRKGHLMZ-BEFAXECRSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.42, ALogP 0.94, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](O)[C@@H](C)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: CIPYUZIZHRGQMU-YKCBXCCJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.45, ALogP 2.62, HBA 3, HBD 2, PSA 64.01, QED 0.89
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccccc1
InChIKey: VWXDKWVRNDPMQM-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 279.36, ALogP 1.71, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): O=S(=O)(NCCCc1c[nH]cn1)c1ccc(Cl)cc1
InChIKey: XBEUSFPSRIERDA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 299.78, ALogP 1.97, HBA 3, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: HVQSECFLCQMRKL-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 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 324.36, ALogP 1.62, HBA 5, HBD 2, PSA 117.99, QED 0.43
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2cncc(C(=O)O)c2)c1O
InChIKey: JJEPDJKILWFOEL-YVNNLAQVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.62, ALogP 4.74, HBA 8, HBD 3, PSA 125.82, QED 0.2
Compound (SMILES): Cc1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: CKXYNXQZWQQOOO-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 205.28, ALogP 3.13, HBA 3, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1nc(O)c(-c2ccccc2)s1
InChIKey: CHPWCJPTUQCLMQ-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 191.25, ALogP 2.82, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2ccncc2)c1O
InChIKey: HHJIQVYVAADLEY-HMAPJEAMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.61, ALogP 5.04, HBA 7, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SLIWXMSTLWROJA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 632.73, ALogP 5.2, HBA 7, HBD 0, PSA 98.49, QED 0.26
Compound (SMILES): COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: CYYWEDCKAVRNEW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 614.74, ALogP 5.06, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])c(C)cc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: VEFMZOCSBCFHBJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 600.72, ALogP 4.75, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1O
InChIKey: KYTYICVBZSNWEX-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 219.31, ALogP 3.47, HBA 3, HBD 1, PSA 33.12, QED 0.86
Compound (SMILES): CCC1=C(c2ccc(O)cc2)Cc2cc(O)ccc21
InChIKey: NDOHHPHBVZUFJE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 252.31, ALogP 3.97, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ZIBIVIRBYMBEHZ-MUUNZHRXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 682.87, ALogP 2.94, HBA 9, HBD 4, PSA 152.19, QED 0.11
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3o2)c2ccc(Cl)cc12
InChIKey: QGRXSXAZBNZZLT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 341.75, ALogP 3.51, HBA 5, HBD 1, PSA 81.15, QED 0.61
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F
InChIKey: ZQLAFHIZSGRMFQ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): COc1cc(OC2CCN(C3CCc4ncccc43)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WKBKYOBZIJPMBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 600.69, ALogP 5.52, HBA 7, HBD 0, PSA 84.44, QED 0.37
Compound (SMILES): COc1cc(OC2CCN(C3CCCc4ncccc43)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: ADMOZSRFKYYPSU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 614.72, ALogP 5.91, HBA 7, HBD 0, PSA 84.44, QED 0.34
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIKey: JDRGNQNBSJTBJC-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 571.41, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O=C(OCN1C(=O)CN(c2ccccc2)C1=O)c1ccccc1
InChIKey: DBUSSFMCXNDYLA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.27, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): Cc1cc(C)cc(COC[C@@H](N)c2ccccc2)c1
InChIKey: BCBZQRGPPQVWGF-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 255.36, ALogP 3.52, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cc1cc(C)cc(COC[C@H](N)c2ccccc2)c1
InChIKey: BCBZQRGPPQVWGF-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.36, ALogP 3.52, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C(C)C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: RVRZGUWLTBTUQV-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 590.81, ALogP 7.32, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): N=C(N)NCCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: MXGGGAHLHFUQKS-JWQCQUIFSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.72, ALogP 3.41, HBA 4, HBD 4, PSA 131.62, QED 0.17
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccco1
InChIKey: RESJANLRPGRKLB-XSFVSMFZSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.37, ALogP 4.32, HBA 3, HBD 0, PSA 28.74, QED 0.5
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-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 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1
InChIKey: MTDSTNVHLGWBKL-MTJSOVHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 447.54, ALogP 4.69, HBA 6, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCN(C)C)c2)cc1
InChIKey: UVKFXUSMAGFAHF-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.55, ALogP 3.76, HBA 8, HBD 1, PSA 86.69, QED 0.44
Compound (SMILES): CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: BEKZFLGSXUYIRN-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 545.49, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1O
InChIKey: QZQBHGBNNMUDCZ-ZDLGFXPLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(=O)c1ccc(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)cc1O
InChIKey: AIRJAGKBYXLOQH-MFOYZWKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 3.66, HBA 6, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JOFBQRKQTBTBFH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.49, ALogP 7.6, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)Cc1ccccc1
InChIKey: QLRDNMBHKRTEQO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.99, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: UAIKGTSARXEXRE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIKey: LUSHBBHAQADZCY-JCVJZEPNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 600.71, ALogP 4.06, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNCc2ccccc2)C(C)C)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: JCEPNHFTWNNNQN-JCVJZEPNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 600.71, ALogP 3.58, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): Cc1sc(-c2cnc3ccccc3c2)nc1O
InChIKey: WFENTPFCRDLRTE-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1sc(-c2ccncc2)nc1O
InChIKey: PALKTPOWWUCIKE-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 192.24, ALogP 2.22, HBA 4, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): Cc1sc(-c2ccco2)nc1O
InChIKey: UZZVOPZMQYNZHR-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 181.22, ALogP 2.42, HBA 4, HBD 1, PSA 46.26, QED 0.73
Compound (SMILES): Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: HICCJUZMDNQOMI-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.33, ALogP 4.18, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: CKIZAPPXBKFVQX-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.36, ALogP 4.4, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
InChIKey: OFAIRANJAQCWOZ-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 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): COC(=O)Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: LOQFKRHVSLFGHY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.4, ALogP 1.56, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: RJFQDJXPOVZIQX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: PDSWCSUPOLTKHI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.84, ALogP 2.46, HBA 5, HBD 1, PSA 103.86, QED 0.78
Compound (SMILES): COc1cccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: FYQWRIKOSBGXFW-XQNSMLJCSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.43, ALogP 4.73, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN(C)C)c2)cc1
InChIKey: XGNOQSFKTHSFOC-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.58, ALogP 4.15, HBA 8, HBD 1, PSA 86.69, QED 0.32
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(C)c(C)c3)C2=O)cc1C
InChIKey: RHYKGYBIOCNWTQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.45, ALogP 3.08, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C.O=C(O)C(F)(F)F
InChIKey: SWQJRHDGGHBEKA-YOTVLOEGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 496.56, ALogP 2.09, HBA 6, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): CCCCc1nn(C/C=C/c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VVEJSHYMBUICKN-FMIVXFBMSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.6, ALogP 5, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): CCCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: FVGWACKJRIODEP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 260.4, ALogP 2.97, HBA 1, HBD 1, PSA 24.11, QED 0.83
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: ZXASUIFTYKJPOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1
InChIKey: VBDKMBAIDNDJBM-PTNGSMBKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro reversible inhibition of eel acetylcholinesterase.
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 300.43, ALogP 2.58, HBA 7, HBD 1, PSA 74.75, QED 0.38
Compound (SMILES): CCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: FELXYGNIZMNCDY-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 484.59, ALogP 6.58, HBA 7, HBD 2, PSA 98.36, QED 0.21
Compound (SMILES): CCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: AVVILECDXLRSJJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 400.43, ALogP 4.24, HBA 7, HBD 2, PSA 98.36, QED 0.57
Compound (SMILES): Nc1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: VZYOWBULYLPMGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-1 reverse transcriptase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.27, ALogP 1.25, HBA 4, HBD 3, PSA 106.41, QED 0.51
Compound (SMILES): CCCCC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: CRNNZIGNOAZMCQ-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.44, ALogP 5.57, HBA 4, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): O=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWUMMNLZZYPGQS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC(C)=O
InChIKey: MVMUXHNLWUOYBS-MTJSOVHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 469.58, ALogP 4.83, HBA 7, HBD 1, PSA 81.7, QED 0.19
Compound (SMILES): CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC(C)=O
InChIKey: PTPAYKPAYWRKGJ-MTJSOVHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was evaluated for the inhibition of cathepsin D at concentration of 4.15 ug/mL
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 469.58, ALogP 4.83, HBA 7, HBD 1, PSA 81.7, QED 0.19