lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OC[S+](C)[O-])CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: AVIBNXOCHFWNOZ-CETRVKHXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 664.95, ALogP 4.74, HBA 7, HBD 3, PSA 131.39, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)c1ccccc1
InChIKey: DIUNTAZOKGKMLJ-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 577.72, ALogP 2.89, HBA 7, HBD 6, PSA 140.15, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2CC#CCO
InChIKey: SRIQEESUOZNCLN-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Evaluated for the 50% inhibition of bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.21, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C\CO
InChIKey: DYLIWHYUXAJDOJ-UPHRSURJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 205.22, ALogP -0.04, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(Cc1ccc2ccccc2c1)CC3
InChIKey: KYQHQUFUGAUIJV-SCTDOJESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.52, ALogP 5.44, HBA 3, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3
InChIKey: UWKQEYUXARXPSA-ODGPQVTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 361.49, ALogP 4.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc(OC)cc1OCC(=O)O
InChIKey: WOLXOYFHGNIFKF-WDYNHAJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.57, ALogP 4.54, HBA 7, HBD 2, PSA 114.76, QED 0.35
Compound (SMILES): c1ccc2c(c1)NCC1CCCN21
InChIKey: IZAIOGMVPVWOKY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.25, ALogP 2.08, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): COCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: GHQGDOHARFDEDK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.27, ALogP 3.74, HBA 3, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): O=C(CC1CCCC1)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: SQIOSKPMCKIBDS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.37, ALogP 5.67, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC(C)C)C(C)C
InChIKey: HEZFKMKNKLSXTR-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 746.04, ALogP 6.79, HBA 8, HBD 3, PSA 135.66, QED 0.1
Compound (SMILES): CCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: NTSVSXZWCKTFAR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.27, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cnco1
InChIKey: ZLLRSPYUTRWAPN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.27, ALogP 4.39, HBA 4, HBD 2, PSA 75.36, QED 0.64
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccco1
InChIKey: ZHQAGDYDOOCGBH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.28, ALogP 5, HBA 3, HBD 2, PSA 62.47, QED 0.61
Compound (SMILES): O=C(NN1CCc2ccccc2C1)Oc1ccccc1
InChIKey: RLCPHIFPTRYPJV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 268.32, ALogP 2.75, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(OC(=O)NN2CCc3ccccc3C2)cc1
InChIKey: CWMAMGCWQCQIBF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 298.34, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.95
Compound (SMILES): CCCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc(OC)cc1OCC(=O)O
InChIKey: WOLXOYFHGNIFKF-VMPREFPWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.57, ALogP 4.54, HBA 7, HBD 2, PSA 114.76, QED 0.35
Compound (SMILES): O=C(CCc1ccccc1)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: JSUYWDFYYXKFOZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.37, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): COC(=O)c1ccc(OC(=O)NN2CCc3ccccc3C2)cc1
InChIKey: YJSROUHGCVHCOH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 9952 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 2.53, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: RAMHCNBQMDDFCA-IZZNHLLZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.49, ALogP 4.4, HBA 6, HBD 1, PSA 77.46, QED 0.58
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: IJOSJBQROXKMOT-IZLXSDGUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 521.52, ALogP 3.87, HBA 8, HBD 2, PSA 123.99, QED 0.41
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)C1CCCC1
InChIKey: GMINMARIXZSRNX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.34, ALogP 5.28, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CCCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: SLPMCBMOZLHBFA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.3, ALogP 4.89, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1cccc(OC)c1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: PBTQECKJFWIROQ-KAYWLYCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.52, ALogP 3.87, HBA 8, HBD 2, PSA 123.99, QED 0.41
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)C1CC1
InChIKey: KCAQQXULGXEZEX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.28, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCCC(C)C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: RGZYMEURWNTRHY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.35, ALogP 5.53, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: QDSWNDMHSBZXKX-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor (hAR) in competitive binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.11, ALogP 2.7, HBA 4, HBD 2, PSA 92.47, QED 0.48
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O
InChIKey: TVZCRIROJQEVOT-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2C(=O)O)cc1
InChIKey: RRILHMYNJAITNO-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 569.08, ALogP 5.54, HBA 7, HBD 3, PSA 126.45, QED 0.19
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2C(=O)OC)cc1
InChIKey: ZIKMCDSIDWRZRJ-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 597.14, ALogP 5.72, HBA 9, HBD 1, PSA 104.45, QED 0.2
Compound (SMILES): CCCCc1nc(Cl)c(CCC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: YLVSNFLPIJCHQR-SANMLTNESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 577.08, ALogP 5.87, HBA 6, HBD 3, PSA 126.45, QED 0.17
Compound (SMILES): CC(C)C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: PVZDGLCSZMICOE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.3, ALogP 4.75, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: GYDJEQRTZSCIOI-LJGSYFOKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasminogen/fibrinogen interaction in pooled citreated human platelet-poor plasma assessed as inhibition of lysis of CaCl2/t-PA-induced clot by microtiter plate analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 157.21, ALogP 0.84, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChIKey: AQCHWTWZEMGIFD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.84, ALogP 2.71, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: SIKCHHQFRMPLOK-VSGBNLITSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.54, ALogP 3.77, HBA 8, HBD 2, PSA 106.92, QED 0.42
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: FYQULSGTDPUKBZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.42, ALogP 7.07, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(OC(=O)NN2CCOCC2)cc1
InChIKey: UZPREQOQCQBVEG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.4, ALogP 2.4, HBA 5, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc(OC(=O)NN2CCOCC2)cc1
InChIKey: QYXSPBTWPYMYOZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 1.76, HBA 5, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: QWAVSGXBYFASKZ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 291.4, ALogP 3.88, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): COc1ccc([C@@H]2c3cc(OC)ccc3[C@@H](c3ccc4c(c3)OCO4)N2CC(=O)O)cc1
InChIKey: RVYMZVMEZQKWSA-JWQCQUIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.46, ALogP 4.01, HBA 6, HBD 1, PSA 77.46, QED 0.63
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1
InChIKey: FHGLROTYMYQNCC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1cc(OC)c(OC)c(OC)c1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: OMYYOJQBOHJVSD-SXOMAYOGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 581.57, ALogP 3.88, HBA 10, HBD 2, PSA 142.45, QED 0.32
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)c(OC)c1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: AEBFVYQCTDATBZ-KAYWLYCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.55, ALogP 3.87, HBA 9, HBD 2, PSA 133.22, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1
InChIKey: VBVOEWMIAMXPPB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.33, ALogP 5.28, HBA 3, HBD 2, PSA 73.12, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H](O)[C@H]1O
InChIKey: NAWIFPQLACUTSO-LQAWNUHNSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Activity determined in mouse liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: USEJKZYMWYHGSP-KSZLIROESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (Matrix metalloprotease-1)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.5, ALogP 1.42, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COC(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: VZRPRISEILIWID-IKPAITLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 476.02, ALogP 5.46, HBA 4, HBD 0, PSA 45.14, QED 0.27
Compound (SMILES): COC(=O)c1ccc(/C(=N/c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: VBNHAVZGSWHSDG-OHYPFYFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.58, ALogP 4.8, HBA 4, HBD 0, PSA 45.14, QED 0.31
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@@H](OC(C)=O)CC2
InChIKey: BXINIPGYMICARI-KRWDZBQOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.49, ALogP 4.65, HBA 6, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): COc1ccc2c(c1)C=CCc1cc(OC)c(OC)c(OC)c1-2
InChIKey: BCWFDUAJFIKIAR-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.37, ALogP 3.96, HBA 4, HBD 0, PSA 36.92, QED 0.86
Compound (SMILES): Cc1c(Oc2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: RETNDRKPKWGDTI-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.38, ALogP 5.84, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cc1c(Nc2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: AVEPGJCDTICIBE-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 372.4, ALogP 5.79, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CCC(CC)C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: HPWHAGLBTGTEIO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.35, ALogP 5.53, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): C/C=C/C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: VJKYYEYGWAEQTK-GORDUTHDSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.28, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CC(C)CCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: RZELQLWNPGHRCA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.35, ALogP 5.53, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KYPAHCVBAFBKAC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.87, ALogP 4.99, HBA 4, HBD 2, PSA 92.42, QED 0.54
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: LDZGAMNZMSXJDP-CLJLJLNGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.49, ALogP 4.11, HBA 7, HBD 2, PSA 97.69, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccccc3F)C2)cc1
InChIKey: DGMFCHKURLYHIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.47, ALogP 4.19, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccccc3)C2=O)cc1
InChIKey: XZPZMCTWLAHJGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.5, ALogP 4.36, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)N(CCC(CC1(C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)NC)CCCCC1)C(=O)O)C2=O
InChIKey: YGINEIGDXPVSGU-WOKNPCPGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 621.73, ALogP 3.99, HBA 7, HBD 3, PSA 151.34, QED 0.25
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)C1CCC1
InChIKey: PVDMPFVJYDPLCZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.31, ALogP 4.89, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: HOIHZGNFCAITAJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 458.31, ALogP 5.31, HBA 4, HBD 2, PSA 92.47, QED 0.31
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIKey: WWMXGKUOOCLGAA-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 788.08, ALogP 4.65, HBA 10, HBD 4, PSA 150.93, QED 0.12
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: RAMHCNBQMDDFCA-CLJLJLNGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.49, ALogP 4.4, HBA 6, HBD 1, PSA 77.46, QED 0.58
Compound (SMILES): CC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: AGVMNDNGYZQEGL-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 604.83, ALogP 4.23, HBA 7, HBD 3, PSA 117.56, QED 0.23
Compound (SMILES): COCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
InChIKey: FLKKPAAZPZQROZ-JVNIQAMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 590.8, ALogP 3.84, HBA 7, HBD 3, PSA 117.56, QED 0.25
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(CCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IOOKFDQVIKTNJC-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 630.91, ALogP 5.67, HBA 6, HBD 3, PSA 108.33, QED 0.18
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LFCKHPYUTHHCDL-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 630.91, ALogP 5.81, HBA 6, HBD 3, PSA 108.33, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CC=Cc1cc(OC)c(OC)c(OC)c1-2
InChIKey: ZNKGVTKZFPQFCR-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.37, ALogP 3.96, HBA 4, HBD 0, PSA 36.92, QED 0.86
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@H](OC(C)=O)CC2
InChIKey: BXINIPGYMICARI-QGZVFWFLSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.49, ALogP 4.65, HBA 6, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-KMDXXIMOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): Cc1c(F)c(N(C)c2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
InChIKey: UZBVVTXNCWEYTB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.47, ALogP 3.77, HBA 5, HBD 4, PSA 119.11, QED 0.36
Compound (SMILES): N=C(N)c1cccc(Oc2nccc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: NGZIAJQDDOOBPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.35, ALogP 2.02, HBA 7, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2cncc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: QXTCYPIVURITLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 349.35, ALogP 2.02, HBA 7, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)N(c1nn[nH]n1)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: XSIBVUPCSKPMMH-CLJLJLNGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 531.53, ALogP 3.5, HBA 10, HBD 2, PSA 141.15, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccccc3)C2)cc1
InChIKey: DRSXUVYJEFTFCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.48, ALogP 4.05, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: XJZRYHGTQLKUDO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.48, ALogP 4.79, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(N)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: QQSLTWQLYHGECT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): N=C(N)c1ccccc1Oc1cccc(Oc2ccccc2C(=N)N)n1
InChIKey: GFJGYFOGZBPJMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N(c1ccccc1)c1nnn(CCCCCCCCOC2CCCCO2)n1
InChIKey: ZRNDUZNQBUDHBU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.79, ALogP 8.17, HBA 7, HBD 1, PSA 94.4, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: ZABBOOCKTFPSFB-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 402.51, ALogP 3.35, HBA 4, HBD 6, PSA 157.1, QED 0.14
Compound (SMILES): O[C@@H]1c2cc(F)ccc2C[C@H]1N1CCC(c2cccc3c2OCCO3)CC1
InChIKey: HNIFACCWWKONLS-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 369.44, ALogP 3.43, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: AIGOSZNVERRZIG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 388.48, ALogP 2.96, HBA 4, HBD 6, PSA 157.1, QED 0.16
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N(C)CCN(C)C)C(C)C
InChIKey: LLRPEIWKVQKROX-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 745.06, ALogP 5.28, HBA 8, HBD 2, PSA 120.88, QED 0.15
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: LHIXARGYJZGGRY-LOYHVIPDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.58, ALogP 4.65, HBA 8, HBD 2, PSA 123.99, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C/C(=C\F)[C@@H](O)[C@H]1O
InChIKey: KOUXHHRRBXETSM-IKRITCMCSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Compound was tested for its inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 265.25, ALogP -0.07, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@@H](O)[C@H]1O
InChIKey: NAWIFPQLACUTSO-QCUWZOMOSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Activity determined in mouse liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: OGRPTSJALBBHRP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro inhibition of (Phe-3,4,5 [3H]-) AVP binding towards isolated rat hepatic Vasopressin V1a receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1C(=O)N(CCCN(C)C)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: MYQIPKJQALHWKD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 525.63, ALogP 5.14, HBA 5, HBD 0, PSA 61.68, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(C)cc1
InChIKey: GQRVJPBJBAPFNB-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: PJIBKQJSMPMZCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.26, ALogP 1.9, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: GVMQPJZKQGRAOE-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 370.36, ALogP 2.55, HBA 7, HBD 0, PSA 108.51, QED 0.17
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(Cl)c1
InChIKey: VMKJKSGGERWXIK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 447.76, ALogP 6.06, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(F)c1
InChIKey: JYTKBXPZIJHSAS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.31, ALogP 5.54, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)CC2
InChIKey: HPTLBFKIXAKACS-YTQLFJLHSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 554.66, ALogP 5.11, HBA 9, HBD 0, PSA 97.36, QED 0.36
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2
InChIKey: NUNCOHUMTCDISK-AWEZNQCLSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.47, ALogP 3.41, HBA 6, HBD 1, PSA 70.78, QED 0.83
Compound (SMILES): CCc1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: XVXYAGCYQBAFHM-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.32, ALogP 3.06, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIKey: MJCJJBHNXOBZRZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.31, ALogP 6.42, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1
InChIKey: YDOBSPJHPMWVKS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.34, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(Br)c1
InChIKey: TUXBUCNBYMCXKS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.21, ALogP 6.17, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C/C(=C/F)[C@@H](O)[C@H]1O
InChIKey: KOUXHHRRBXETSM-XNWSGGPBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Compound was tested for its inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 265.25, ALogP -0.07, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): O=c1oc(SCc2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: ISALCKGNADJTLY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.45, ALogP 4.42, HBA 5, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccccc3Cl)C2=O)cc1
InChIKey: HUIJXLJDUOVQJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.95, ALogP 4.71, HBA 4, HBD 0, PSA 63.68, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: JYLPIBSWJJHZMO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Nc1cc(-c2ccccc2)nc2ccccc12
InChIKey: URUHKHGBRNTPGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1c(F)cccc1Cl
InChIKey: OBUWZFZAMGFWIN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.9, ALogP 5.14, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(Cl)ccc1Cl
InChIKey: ZOGUPNYZQAMEBY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.35, ALogP 5.65, HBA 4, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: VSQZHHMCQTVPFR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.34, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(c2cc(F)cc3c2OCCC3)CC1
InChIKey: IIGYZZJHNCEURP-FGZHOGPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 385.45, ALogP 4.13, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): O[C@@H]1c2cc(F)c(F)cc2C[C@H]1N1CCC(c2cccc3c2OCCO3)CC1
InChIKey: HUYHZXBVSINZJG-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.43, ALogP 3.57, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2C=O
InChIKey: DEBQIOFGENFHOT-INSVYWFGSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.49, ALogP 3.02, HBA 7, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WJDCRUSBRSNMME-VXKWHMMOSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 2.76, HBA 5, HBD 3, PSA 113.6, QED 0.42