lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of FLAG-tagged human ghrelin receptor Ser123:Trp mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: LXOVHAITIOGBCU-HXYJNCDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.85, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): CC[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: LXOVHAITIOGBCU-GKCFGQDOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.85, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: HKUIYLBPJCABPX-OIBVFGGESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.88, ALogP 2.24, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): CC(C)[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: HKUIYLBPJCABPX-IVJGCZHASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.88, ALogP 2.24, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](C3CCC3)C3CC3)nc(Cl)nc21
InChIKey: WZOIXKQLNKXZRP-RJUOPTFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.68
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H](C3CCC3)C3CC3)nc(Cl)nc21
InChIKey: WZOIXKQLNKXZRP-ONSZXBOBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.68
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H](CC3CC3)C3CC3)nc(Cl)nc21
InChIKey: OSRIGBPVOYCSJJ-ONSZXBOBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc21
InChIKey: OSRIGBPVOYCSJJ-RJUOPTFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(I)nc21
InChIKey: RSQOZOYGQGWIDM-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.31, ALogP 1.94, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): COC(=O)c1cnn(-c2nc(NC(C3CC3)C3CC3)c3ncn([C@H]4[C@H](O)[C@H](O)[C@@H]5C[C@@H]54)c3n2)c1
InChIKey: YBDZYTKFWCAUDK-MFVLPEOLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.51, ALogP 1.31, HBA 11, HBD 3, PSA 140.21, QED 0.44
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIKey: ABFIZLKSVSXUKS-MFVLPEOLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor 1 (unknown origin)
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: NEXCQDVISDLHJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.37, ALogP 2.22, HBA 8, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: AKZFRMNXBLFDNN-GVHKZQBISA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
InChIKey: MIQUEZGHEJGPJB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human U937 cells by TRAP assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(OC)c1C2=O
InChIKey: FXCBZGHGMRSWJD-MHZLTWQESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction by telomeric repeat amplification protocol
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 536.45, ALogP 2.78, HBA 12, HBD 2, PSA 168.03, QED 0.47
Compound (SMILES): COc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)c1
InChIKey: UZKQDVQDTPMLND-KQWNVCNZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.59, ALogP 4.39, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)cc1
InChIKey: MNXKPCMBSHLSPT-KQWNVCNZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.59, ALogP 4.39, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CN1CCCC1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: TYFNXKAGLYTLIQ-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): NC1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2F)S3)C1
InChIKey: NQSNOUGKZHUKPA-ZDLGFXPLSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 383.45, ALogP 3.08, HBA 4, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): O=C1Nc2cc(C(=O)NCc3ccccc3)ccc2S/C1=C\c1ccccc1F
InChIKey: YEBGMBKMPVCCIX-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 404.47, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CN(C)c1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: WZJHTAVVRSUGAY-UCQKPKSFSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.54, ALogP 4.91, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: WVZWNOATQPTBMX-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.5, ALogP 3.74, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)cc1
InChIKey: DNFDEEKAWODGRF-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 423.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2S/C1=C\c1ccccc1Cl
InChIKey: OEQUVNOKRBDVHU-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.96, ALogP 4.25, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): Cc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: LPJFPKOKZZHARA-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.54, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: NAYJVDUAHSZEIR-QNGOZBTKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCOCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: ODDAZTKYEFUEQO-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.5, ALogP 2.97, HBA 5, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: XPJCVUIUHLEGDN-JWGURIENSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.56, ALogP 4.52, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1Cl
InChIKey: RDSVSQIQTVEKQT-JWGURIENSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 456.01, ALogP 5.03, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)S2
InChIKey: UUMOZSZRPWNYRV-WQRHYEAKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 401.92, ALogP 3.72, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN(C)C)cc3NC2=O)cc1
InChIKey: BUEACNCKCCEEFW-UNOMPAQXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 397.5, ALogP 3.07, HBA 5, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: XMIUZHBZBZCTRN-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 395.53, ALogP 3.84, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: AGSWJCGWRGCGSY-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.52, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2
InChIKey: ZXWLLRQFVGQWBH-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 429.97, ALogP 4.5, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(C)c1)S2
InChIKey: NXFIUUQTIPXCBL-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.56, ALogP 4.15, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OC)c(OC)c1)S2
InChIKey: QHLUEYJHHFKGGV-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 455.58, ALogP 3.86, HBA 6, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: BVQSTJFZRIGREY-JWGURIENSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 423.58, ALogP 4.62, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
InChIKey: GXHIGQGWYQGHIN-KQWNVCNZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 437.61, ALogP 4.93, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
InChIKey: GAXDNYTWZRXOEK-XKZIYDEJSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C\c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: NSFXNYRTFOGQJW-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.54, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1C)S2
InChIKey: FQKAVFJMJRUZJG-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1OC)S2
InChIKey: BKWZAHOLBACJIV-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 437.57, ALogP 3.99, HBA 5, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2
InChIKey: SNWYWCATTRKMFA-MTJSOVHGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2
InChIKey: WFXQSSYJYIVJOQ-MTJSOVHGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2
InChIKey: MIKXUARWWNWLNR-NDENLUEZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.52, ALogP 4.26, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2
InChIKey: LFXUVASFWMONBG-MTJSOVHGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.52, ALogP 4.26, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc3ccccc13)S2
InChIKey: QPZZKOMZVLEYLS-XYGWBWBKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 457.6, ALogP 5.14, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc3ccccc3c1)S2
InChIKey: LPQIKYWPLVZCAS-MYYYXRDXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 457.6, ALogP 5.14, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-OJSPLJLUSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-WBRURWICSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: FZSWPUOTMIRFQO-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.56, ALogP 4.52, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIKey: NBRHZLRAQNRJSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.31, ALogP 2.62, HBA 6, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: LPHIWCBAJGQIIF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 540.51, ALogP 5.05, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)NS(=O)(=O)c4ccc(N(C)C)cc4)CC3)CC2)c1Cl
InChIKey: CYAXTHULEFHIMG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 569.56, ALogP 4.77, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1
InChIKey: SDPQHMHFTWVGGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.46, ALogP 3.98, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C3CCN(S(=O)(=O)NC(=O)c4ccccc4)CC3)CC2)c1Cl
InChIKey: DJGWTFPDOGEBKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 526.49, ALogP 4.28, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: CSSKAGWIWQOQME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.39, ALogP 4.84, HBA 4, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MFJWXRIWIGLCGD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.46, ALogP 4.4, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: LKFICSFQSQYFJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.9, ALogP 5.05, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: IGLADUDHPDHSRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UOWPMQNCLJZBEA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.49, ALogP 4.41, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4C)CC3)CC2)cc1
InChIKey: IGXXJZSHANKJAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.07, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: ZHFFVKDUHGOLEQ-HMAPJEAMSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 497.59, ALogP 5.04, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): O=C1Nc2cc(C(=O)NCC3CCCN3)ccc2S/C1=C\c1ccccc1F
InChIKey: XTAPFQXNJJGUEV-ODLFYWEKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 397.48, ALogP 3.39, HBA 4, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: YUQQALDDDNMMOJ-PDGQHHTCSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 385.46, ALogP 3.2, HBA 4, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: KWZXRCBCAYLKPI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI assessed as EIF2AK1 phosphorylation
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 417.9, ALogP 4, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12
InChIKey: OYPSWGQEIRWPRG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.42, ALogP 4.4, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: VNDDOAWIHYNTOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.58, ALogP 5.74, HBA 5, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
InChIKey: LIGGMBSSOOVGAE-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR assessed as EIF2AK2 phosphorylation
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 465.58, ALogP 5.08, HBA 6, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: ZDMNFWRMUCKWCS-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR assessed as EIF2AK2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 4.68, HBA 4, HBD 1, PSA 59.22, QED 0.56
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: ROHQGHWNUHVBHY-HUBRGWSESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 554.7, ALogP 2.71, HBA 10, HBD 5, PSA 149.69, QED 0.24
Compound (SMILES): C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: IBFBTAMLGWTKQS-ZYWWQZICSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 580.73, ALogP 3.26, HBA 10, HBD 5, PSA 149.69, QED 0.16
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CKMLVERJYCAQQK-DWCTZGTLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 630.79, ALogP 4.28, HBA 10, HBD 5, PSA 149.69, QED 0.14
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GEJILRRXJVSBCM-TWBCTODHSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Competitive inhibition of G9a (unknown origin) using histone-H3 (1 to 21) as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of SAM
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.45, ALogP -0.98, HBA 11, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: OTADGXGGNIAKDM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preincubated for 5 mins measured after 8 mins by liquid scintillation counting
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 552.59, ALogP 7.14, HBA 5, HBD 4, PSA 115.73, QED 0.13
Compound (SMILES): COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
InChIKey: MODWRRKHFAUNLX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.46, ALogP 4.24, HBA 6, HBD 1, PSA 69.93, QED 0.63
Compound (SMILES): CCOC(=O)c1oc2cccc(OC3CCNCC3)c2c1C
InChIKey: DTMWMWYBRMSWPG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 303.36, ALogP 3.05, HBA 5, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(F)cc3)c2c1
InChIKey: ZLXLPVZTULGGGH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 395.82, ALogP 5.46, HBA 3, HBD 1, PSA 59.3, QED 0.5
Compound (SMILES): COc1ccc(C(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
InChIKey: IMFFSMJJQJCIJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 407.85, ALogP 5.33, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cccc(Cl)c3)c2c1
InChIKey: WKRMQQQULWOWMC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccccc3Cl)c2c1
InChIKey: HOODCJJTHOPMRQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)c(Cl)c3)c2c1
InChIKey: XHMZQYUEPBGLHO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.72, ALogP 6.63, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3c[nH]cn3)c2c1
InChIKey: MIKQGYUJUCKCKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 367.79, ALogP 4.05, HBA 4, HBD 2, PSA 87.98, QED 0.57
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cscn3)c2c1
InChIKey: FCRMGXYMDBDKTN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.84, ALogP 4.78, HBA 5, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-QMMMGPOBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-MRVPVSSYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-LBPRGKRZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-JTQLQIEISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1
InChIKey: UMFUSWPRRINICR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 287.75, ALogP 4.17, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccccc3)c2c1
InChIKey: ZZAOICGAGLQNDH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.84, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.51
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1
InChIKey: ZBQYQNHUTYOGPJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 388.85, ALogP 5.56, HBA 3, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(Cl)cc3)c2c1
InChIKey: MWEIEPCBPICDBX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 398.29, ALogP 6.34, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): COc1ccc(Cn2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
InChIKey: TVHYZDUOVWLGCY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): COc1ccccc1Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: QZNDMIVOEURJHT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): CCCCCCS(=O)(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: QUTWXVXLTJHYTG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.95, ALogP 5.39, HBA 4, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: PVZJNIUPFPAOTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.91, ALogP 5.77, HBA 3, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: OBIQZTVPDHHSIT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 3.82, HBA 3, HBD 2, PSA 71.33, QED 0.75