lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2cccc(C#N)c2)nc(N)n1
InChIKey: YKJMOSUXMJLYRB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 410.28, ALogP 4.5, HBA 6, HBD 2, PSA 96.85, QED 0.64
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1
InChIKey: WHSLPOPSIWHYPQ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 429.08
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=N)N)cc2)nc(N)n1
InChIKey: BLDGCKHLVAORGY-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.31, ALogP 3.91, HBA 6, HBD 4, PSA 122.93, QED 0.35
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)NO)cc2)nc(N)n1
InChIKey: WZLPJJYCWCZJSF-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.32, ALogP 3.68, HBA 7, HBD 4, PSA 122.39, QED 0.31
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: XYLRIJUMSWFUTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 384.61, ALogP 5.24, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): c1ccc2c(c1)CCCC2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: TVHNNUAZUKDSIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 354.58, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CCOP(=O)(O)c1cc(CC(NC(C)=O)C(=O)N[C@@H](C)c2ccc(OCC3CCCCC3)c(C(N)=O)c2)ccc1OCC(=O)O
InChIKey: LAVSLSGXBRBDNN-UBDBMELISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 647.66, ALogP 2.98, HBA 8, HBD 5, PSA 203.58, QED 0.17
Compound (SMILES): c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: WFPYLUYNQSOURF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.38, ALogP 4.36, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C
InChIKey: BXPLXNIOYCKFRO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.5, ALogP 2.17, HBA 5, HBD 2, PSA 105.07, QED 0.5
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: UEHUUGPRNMGESG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.52, ALogP 2.46, HBA 5, HBD 2, PSA 105.07, QED 0.48
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCC3)ccc21
InChIKey: NSRPFWUFZRMLQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.54, ALogP 2.71, HBA 5, HBD 2, PSA 105.07, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO
InChIKey: XNKSQYFVFJZMOA-HUUCEWRRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1, MMP-3
Measurement: IC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.52, ALogP 1.46, HBA 5, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: OLJMSXRNFOUYJF-KEJDIYNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 561.57, ALogP 3.14, HBA 6, HBD 5, PSA 177.28, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1ccc(Br)cc1
InChIKey: YATUWTZHJUBQRZ-FUBQLUNQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.38, ALogP 3.83, HBA 3, HBD 4, PSA 82.19, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1cccc(-c2ccccc2)c1
InChIKey: UTTWAEPAUFKXSD-TUXUZCGSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.58, ALogP 4.74, HBA 3, HBD 4, PSA 82.19, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1ccc(-c2ccccc2)cc1
InChIKey: WDDFKXGAVAJHQF-TUXUZCGSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.58, ALogP 4.74, HBA 3, HBD 4, PSA 82.19, QED 0.27
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: BEBFZWMAQUMXCV-GNSKLVJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 734.88, ALogP -0.24, HBA 8, HBD 6, PSA 235.25, QED 0.04
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: LRXQXKLOGRGIPF-WDYNHAJCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 683.88, ALogP 1.37, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: AGWHMMSWHSTQTA-IZLXSDGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 669.85, ALogP 1.33, HBA 7, HBD 5, PSA 206.15, QED 0.07
Compound (SMILES): CN(C)c1nc(N)c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl
InChIKey: NPEMYFWDGCYISM-DFTYQABXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 727.35, ALogP 2.8, HBA 10, HBD 5, PSA 175.04, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: COYUFXKETXXNHC-RTNFZYQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 656.87, ALogP 4.27, HBA 7, HBD 4, PSA 136.55, QED 0.24
Compound (SMILES): COC(=O)c1nc(Cl)c(N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1N
InChIKey: LCKITJOWWCXRAD-DCZJRQIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 714.31, ALogP 3.2, HBA 11, HBD 5, PSA 181.03, QED 0.2
Compound (SMILES): CN1CCN(c2ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)[C@H]3CCOC3)nc2Cl)CC1
InChIKey: OEBPYTHAFYTQCV-ONKMLZBSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 767.42, ALogP 2.9, HBA 10, HBD 4, PSA 152.26, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(C3CCCCC3)CC1)CCC2
InChIKey: TUMKKQCFMIMRJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: KECQKQUDKBXADS-YYOAKOJNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 672.87, ALogP 4.43, HBA 7, HBD 4, PSA 140.98, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnccn1)[C@H]1CCOC1
InChIKey: DBSUAMMVSYETMT-ULAXQUARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 634.82, ALogP 2.5, HBA 8, HBD 4, PSA 145.78, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H]1CCOC1
InChIKey: MGUCDSPLDUZWFB-XXPPFYJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 684.88, ALogP 3.65, HBA 8, HBD 4, PSA 145.78, QED 0.24
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-VIFPVBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): COc1c2ccoc2cc2oc(/C=N/c3ccccc3)cc(=O)c12
InChIKey: GHZCBCUGMGHTJF-RGVLZGJSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 319.32, ALogP 4.3, HBA 5, HBD 0, PSA 64.94, QED 0.53
Compound (SMILES): COc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: HTBFQFPYNPJVLO-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 318.33, ALogP 4.72, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C(O)CC(=O)O)C(C)C
InChIKey: ZCQYSIOBSMLSDT-LWXYIGGYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.62, ALogP 2.77, HBA 6, HBD 5, PSA 154.06, QED 0.27
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)O)CC3)ccc21
InChIKey: OSCXFSWYSVHGQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.42, ALogP 1.92, HBA 5, HBD 3, PSA 122.06, QED 0.46
Compound (SMILES): COc1cccc2c1CCC[C@H]2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12
InChIKey: AFSDRTXSPIZEMA-QAPCUYQASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ZAGFXXPMKXEROI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.53, ALogP 2.01, HBA 8, HBD 1, PSA 148.32, QED 0.24
Compound (SMILES): CC(C)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: HEAHUWCNJIVAHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 203.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 450.51, ALogP 4.84, HBA 6, HBD 0, PSA 75.61, QED 0.42
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: HBTAKNPQCLRELO-QYCBXUJASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 581.71, ALogP 4.47, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
InChIKey: RTBOVRLHCZUQJC-GBYJYRDPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: BMEKUXOGGFWZHX-GRDVJTFESA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 547.7, ALogP 4.27, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1
InChIKey: SZNFKQXJHREVCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 406.45, ALogP 2.71, HBA 8, HBD 2, PSA 133.43, QED 0.49
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO
InChIKey: WGXKBOQJZAHOOA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.43, ALogP 1.97, HBA 8, HBD 3, PSA 133.6, QED 0.25
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: YHTKRGDAFFBWEU-PKISZUCKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2 from Plasmodium falciparum
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CCOc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: TZRUAYHMQMKKLT-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.36, ALogP 5.11, HBA 4, HBD 0, PSA 52.58, QED 0.52
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccccc2)nc(N)n1
InChIKey: SBSIILCOTQKDLV-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.27, ALogP 4.63, HBA 5, HBD 2, PSA 73.06, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C(=O)NC)C1N2C
InChIKey: PYEMNABYODPRPP-VYIIXAMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase from electric eel
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 318.38, ALogP 1.48, HBA 4, HBD 2, PSA 73.91, QED 0.82
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of recombinant CatA using [14C]GS-7340 substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor RAR-alpha
Measurement: Kd = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: WJMFRRISHSNEGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: WASBGWNGXLFKPA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.52, ALogP 3.04, HBA 8, HBD 1, PSA 133.76, QED 0.2
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: HWKDDIYQGMIJRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.53, ALogP 4.53, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: UCKJTPKYDOVULT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 584.9 nM (pChEMBL 6.230000019073486)
Descriptors: MW 425.53, ALogP 4.1, HBA 5, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): O=C(NCCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12
InChIKey: TZNZWIRUAXXIMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 739.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 454.98, ALogP 5.09, HBA 6, HBD 1, PSA 71.26, QED 0.41
Compound (SMILES): CN(CC(=O)N[C@H]1CCCC(C(=N)N)C1O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: ABJUGLXDGYDGLY-AGYKMIKPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 538.68, ALogP -1.43, HBA 7, HBD 7, PSA 230.08, QED 0.09
Compound (SMILES): CC1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1cnc(N)nc1N
InChIKey: KZNVWZDVHNNDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 372.48, ALogP 3.41, HBA 6, HBD 2, PSA 85.99, QED 0.56
Compound (SMILES): C1COC(N2CCOCC2)=N1
InChIKey: ICFHSWCDTICIIC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human Alpha-2A adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 156.18, ALogP -0.3, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1
InChIKey: HJTYGBYWQGTVIS-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.84, ALogP 4.4, HBA 6, HBD 3, PSA 101.74, QED 0.47
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)C12
InChIKey: AKAKQLGKPNQEPO-LWKPJOBUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase from electric eel
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)C1N2C
InChIKey: SUYCPJVAABOKNP-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase from electric eel
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1
InChIKey: BUOALGQXEKDQOY-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.89, ALogP 4.45, HBA 6, HBD 3, PSA 93.29, QED 0.52
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: JPOVKHZRJJFBHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 2377.9 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.49, ALogP 4.02, HBA 5, HBD 0, PSA 66.65, QED 0.54
Compound (SMILES): COc1cccc2c1CCCC2CCN1CCN(C2CCCCC2)CC1
InChIKey: SYWSXXBZIRUBHU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.55, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2noc3ccccc23)CC1
InChIKey: ZPEOMOBNWFUZJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.45, ALogP 2.39, HBA 6, HBD 1, PSA 70.84, QED 0.71
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O
InChIKey: LSWGUPLJLWZCIM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 495.94, ALogP 2.45, HBA 7, HBD 2, PSA 133.32, QED 0.24
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-PLNGDYQASA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to aryl hydrocarbon receptor (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2C
InChIKey: GVJXSDRIRBRKBI-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc(N)n1
InChIKey: DWHPDYVWWJDUIC-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.81, ALogP 4.43, HBA 7, HBD 2, PSA 116.2, QED 0.48
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCO)cc2)nc(N)n1
InChIKey: VUUVNHVNEHRWAM-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.87, ALogP 4.06, HBA 6, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)no3)ccc21
InChIKey: WBCIOPIRIDDQSE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.47, ALogP 6.06, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3c2CCCC3)cc1
InChIKey: AUVPHBMIZZPXIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.85, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ncccc23)cc1
InChIKey: CZKWSFFVLCDVHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(C)C)C(N)=O
InChIKey: LIENTGAUXNCIDX-BQFSGGQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 648.74, ALogP 3.88, HBA 5, HBD 5, PSA 167.69, QED 0.15
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1
InChIKey: UNEYLLTUCHPYFQ-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.43, ALogP 2.5, HBA 6, HBD 2, PSA 119, QED 0.54
Compound (SMILES): CC(C)=CCCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: WNDKOAFJEWVBCG-WVGSSIFTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.51, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CN1CCN(C2CCCCC2)CC1
InChIKey: YHVGSPGZCCLSHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 342.53, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MNMFOQUVXBKPOB-XGCAABAXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.61, ALogP 4.65, HBA 4, HBD 4, PSA 91.42, QED 0.23
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: AChE inhibition: To address these issues, the present disclosure relates to the development and utilization of a (−)-phenserine extended release formulation. To reach a formulation consistent with the pharmacokinetics of phenserine and its metabolites we systematically studied (−)-phenserine pharmacokinetics and assessment using acetylcholinesterase (AChE) inhibtion pharmacodynamics as an indicator of the total active drug plus metabolite activities present. Without being bound to any theory, the drug and each of the metabolites are active inhibitors of AChE. Table 1 reveals that at 34% AChE inhibition in RBCs the metabolism and the brain; plasma partitioning of drug and metabolite produce estimated brain concentrations as required in excess of the EC50 concentrations and in excess of those found in earlier studies of (−)-phenserine. These concentrations are consistent with the concentrations associated with the dosing of mice in anoxia and concussion model studies using FDA animal: human equivalent dose standards and in vitro mechanistic studies (see e.g., FDA (2005) Guidance for Industry Estimating the Maximum Safe Starting Dose in Initial Clinical Trials for Therapeutics in Adult Healthy Volunteers; available at www(dot)fda(dot)gov/downloads/Drugs/Guidances/UCM078932 (dot)pdf%23search=%27guidekines+for+industry+sfe+starting%27. Consequently, using RBC AChE inhibition as a pharmacodynamics marker of total drug/metabolite activities we have adopted a 35-50% preliminary RBC AChE inhibition as the blood biomarker target for steady-state brain effects from dosing.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1cc2c(cc1Cl)OCO2
InChIKey: LDRKTZLCIMESDY-IBYPIGCZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.94, ALogP 3.45, HBA 5, HBD 4, PSA 100.65, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1ccccc1
InChIKey: VUVGGMKIMHUWTJ-CVMIBEPCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.49, ALogP 3.07, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2Oc2cccc(C(=O)N3CCC(N4CCCCC4)CC3)c2)cc1
InChIKey: XIFBINSBYPAWLH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 620.75, ALogP 7, HBA 6, HBD 1, PSA 95.33, QED 0.23
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccccc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: QNUMBYZNCIMMLP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 573.68, ALogP 4.3, HBA 6, HBD 3, PSA 137.04, QED 0.4
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1
InChIKey: OBWOGSICEFOJRO-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.85, ALogP 4.15, HBA 6, HBD 3, PSA 110.36, QED 0.55
Compound (SMILES): CCC1(CC)OCC([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: PIPNMGRIVITFEC-VQCQRNETSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 533.52, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: CKIQSCJROIUFAT-XAYFZMMHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.63, ALogP 6.28, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: IUHMWLMDASQDJQ-ZBFHGGJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 289.38, ALogP 2.12, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: VSPVCSDDENDBFH-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.54, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: RZTCAABKSWEFOJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 486.51, ALogP 1.67, HBA 8, HBD 2, PSA 157.11, QED 0.23
Compound (SMILES): O=CN(O)C(COCCO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LEFXWKHWSSYLEF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.43, ALogP 2.38, HBA 8, HBD 2, PSA 122.6, QED 0.21
Compound (SMILES): COCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: DFIPAYGHEIHLSB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.4, ALogP 3.01, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCF
InChIKey: DOGHEWWVBBVYEY-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.53, ALogP 6.22, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC=C2C(C)(C)[C@H](O)CC[C@]2(C)C1
InChIKey: BZZVMJFCRLBIFB-MUDHTOSPSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.6, ALogP 5.89, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc[nH]2)c(C)c1
InChIKey: BEAKKNUWBXQLLR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 203.25, ALogP 2.47, HBA 3, HBD 2, PSA 49.94, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: BZGHPHUNZKSCKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.27, ALogP 6.14, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: ONVYCEKKOOSVPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.82, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c(Cl)cccc1Cl
InChIKey: FPKXAUXDDALABQ-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 468.29, ALogP 3.42, HBA 6, HBD 2, PSA 119, QED 0.51
Compound (SMILES): C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O
InChIKey: YWHHRFNOJTVNBI-SBCNVUAESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5 from rat diaphragm
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 472.53, ALogP 3.78, HBA 8, HBD 5, PSA 136.68, QED 0.37
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C
InChIKey: JTKVGEHPFAGSHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 2.65, HBA 6, HBD 2, PSA 111.06, QED 0.37
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CO)cc2)nc(N)n1
InChIKey: JLWLMNIZKVKADB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.84, ALogP 4.01, HBA 6, HBD 3, PSA 93.29, QED 0.61
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: WLWNQKRPHMLMAT-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.26, ALogP 5.17, HBA 5, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Cl)ccc2O)n1
InChIKey: CWXHITZABYPDRS-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.21, ALogP 4.48, HBA 5, HBD 3, PSA 84.06, QED 0.65
Compound (SMILES): c1c[nH]c(Nc2ccc3nccnc3c2)n1
InChIKey: CDFWKVORAWOKDO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 211.23, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: CWJKCEXIFVPVMG-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 699.83, ALogP 0.67, HBA 9, HBD 5, PSA 224.61, QED 0.09
Compound (SMILES): CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DWWIRHAMULCRPA-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 649.86, ALogP 1.32, HBA 7, HBD 5, PSA 206.15, QED 0.06
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human Alpha-2A adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: QQJMEMQSYAOKGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.43, ALogP 4.98, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): CCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: AEJJWJOLUMJLMV-LADGPHEKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.63, ALogP 6.34, HBA 2, HBD 1, PSA 23.47, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: QHWWHLXUJBNTJR-MFMCTBQISA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.79, ALogP 8.68, HBA 2, HBD 1, PSA 23.47, QED 0.18
Compound (SMILES): CCCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: PODKHCGQHFOERO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): Clc1ccc(CCN2CCN3CCC[C@H]3C2)cc1Cl
InChIKey: IGVDQXLOMXGWKN-ZDUSSCGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 299.25, ALogP 3.32, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN1CCCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: KTRLYOCMAQUJGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 287.23, ALogP 3.17, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
InChIKey: QSTGMGZXIKRTIF-AEDUHMMZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.63, ALogP 2.59, HBA 6, HBD 5, PSA 154.06, QED 0.24