lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: KGNCUTSDWNMVFL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.86, ALogP 3.64, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1Cl
InChIKey: UXHRSRFKFFQNBQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.79, ALogP 3.34, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCCC1)c1ccccc1Cl
InChIKey: NUZBTILHBGOJEY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.81, ALogP 4.49, HBA 4, HBD 1, PSA 75.48, QED 0.64
Compound (SMILES): CCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: OTWKATJZXRXYER-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.86, ALogP 3.64, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)C1
InChIKey: WWEQETXLXQGPFH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.86, ALogP 3.64, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIKey: YLYUXVJVGYRALA-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin)
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.43, ALogP 4.59, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIKey: BFTSQLRGEOKCJS-RYUDHWBXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin)
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 246.38, ALogP 2.45, HBA 3, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ACAMYMCETUSQBH-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 242.32, ALogP 1.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: USXGHUIYZXBPPR-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 3334 nM (pChEMBL 5.480000019073486)
Descriptors: MW 244.34, ALogP 1.92, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: LJYMJLUSCQDYLK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.28, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O
InChIKey: UJSSSFNGQWZNEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist at human PPARgamma LBD expressed in human HEK293 cells cotransfected with GAL4-Luc assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.4, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-CPNJWEJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist at human PPARgamma LBD expressed in human HEK293 cells cotransfected with GAL4-Luc assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): O=C(NO)c1cccc(F)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: BEZJPBNIFWANDL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 462.42, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): O=C(NO)C1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: AJAHTKZXCRUIAR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 493.37, ALogP 4.58, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: HKNGYNANSVUQRE-MDWZMJQESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WFKLLUHEUUFMSI-MDWZMJQESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: DMEDOIYACSTDCK-XYOKQWHBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1382.76
Compound (SMILES): CC(C)(C)c1ccc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: HBPXYCSRXPIGGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.47, ALogP 3.43, HBA 5, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): O=c1ccn(CCOc2ccc(-c3ccccc3)cc2)c(=O)n1Cc1ccccc1
InChIKey: RTOSIWPAGLZPJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.46, ALogP 3.8, HBA 5, HBD 0, PSA 53.23, QED 0.48
Compound (SMILES): O=c1ccn(CCOc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1
InChIKey: FICFVCYWWQZKRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 356.81, ALogP 2.79, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): O=c1ccn(CCOc2ccc(F)cc2)c(=O)n1Cc1ccccc1
InChIKey: AACCNNVWDGCWLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.35, ALogP 2.28, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): N#Cc1ccc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: IXIBRPNIUPBWGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 347.37, ALogP 2.01, HBA 6, HBD 0, PSA 77.02, QED 0.68
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)cc1C
InChIKey: ZZKGABUEQNIQJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.75, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1cc(C)cc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)c1
InChIKey: GXGIYMBWRUGTCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.75, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3ccccc3C)c2=O)cc1
InChIKey: GKTONAITAXRIOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.75, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cccc(C)c3)c2=O)cc1
InChIKey: PWSBIJXCMXJHDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.42, ALogP 2.75, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(CCOc3ccc(C)cc3)c2=O)cc1
InChIKey: PCVRFHSIIZLVCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 350.42, ALogP 2.75, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cc(C)ccc3C)c2=O)cc1
InChIKey: FCJOHNMOHNMYJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.06, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: ZJUVQSFIBQMCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 364.45, ALogP 3.06, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3c(C)cc(C)cc3C)c2=O)cc1
InChIKey: IRKVLMUJLZMRIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 3.37, HBA 5, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): Cc1ccc(OCCn2cc(C)c(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: BUQDLBJJNRCSNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.75, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(CCc3ccccc3)c2=O)cc1
InChIKey: JPLBFFXIKUKJTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.42, ALogP 2.64, HBA 5, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(C(C)c3ccccc3)c2=O)cc1
InChIKey: QALGMZMFLQATQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.42, ALogP 3.01, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): O=c1ccn(CCOc2ccc3ccccc3c2)c(=O)n1Cc1ccccc1
InChIKey: JVWMPLQQJLMBSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 372.42, ALogP 3.29, HBA 5, HBD 0, PSA 53.23, QED 0.52
Compound (SMILES): Cc1ccc(OCCn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: MANHDYQMBSKQIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.45, ALogP 3.6, HBA 5, HBD 0, PSA 53.23, QED 0.51
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: BCRLHAKVXNWPJC-KPKJPENVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 318.38, ALogP 2.77, HBA 4, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: PYVANIUODVXXPY-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(F)cc(F)c1
InChIKey: BFWFWBSTVNEFML-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.36, ALogP 3.05, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
InChIKey: MXPSXHLEQKWUIU-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.27, ALogP 4.08, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
InChIKey: ZUAYTDOBDDXMEQ-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.17, ALogP 4.3, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: BVJWVIGIGGQCSG-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 411.3, ALogP 3.84, HBA 4, HBD 0, PSA 44, QED 0.64
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cccc2ccccc12
InChIKey: SMCUBJAUNHQKQL-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 368.44, ALogP 3.92, HBA 4, HBD 0, PSA 44, QED 0.54
Compound (SMILES): O=c1ccn(CCOc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: LBYWSQBYELNJIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 322.36, ALogP 2.14, HBA 5, HBD 0, PSA 53.23, QED 0.7
Compound (SMILES): Cc1ccccc1OCCn1ccc(=O)n(Cc2ccccc2)c1=O
InChIKey: XLRPZKMFBPHBJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 2.45, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1cccc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)c1
InChIKey: FOOSNWYJBRIGDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 2.45, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: DVSAGIGYEYXAET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 336.39, ALogP 2.45, HBA 5, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): Cc1c(C(NN2CCCCC2)C(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: XENHCPDEKWZGNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen membrane by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.81, ALogP 7.4, HBA 4, HBD 1, PSA 33.09, QED 0.38
Compound (SMILES): Cc1c(/C(F)=C\C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LKRWWJBMACSWHN-FYJGNVAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen membrane by liquid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.81, ALogP 8.7, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): Cc1c(/C(F)=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LKRWWJBMACSWHN-BKUYFWCQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen membrane by liquid scintillation counting analysis
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 463.81, ALogP 8.7, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): Cc1c(C(O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SAWBLEZJQLDKMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen membrane by liquid scintillation counting analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 463.84, ALogP 7.81, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): Cc1c(C(=O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XMPCPPFFIBUKLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen membrane by liquid scintillation counting analysis
Measurement: Ki = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 461.82, ALogP 7.96, HBA 3, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1
InChIKey: POIHUEXADQOJCH-ANYOKISRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in IL-6-stimulated human HepG2 cells treated for 1 hr prior to IL-6 challenge measured after 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.72, ALogP 7.09, HBA 6, HBD 2, PSA 80.32, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cccc(CNC(=O)c4cc(-c5ccc(C)o5)nc5ccccc45)c3)c3ccccc3n2)o1
InChIKey: BZVLBOGYHROKAH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 17860 nM (pChEMBL 4.75)
Descriptors: MW 606.68, ALogP 7.78, HBA 6, HBD 2, PSA 110.26, QED 0.18
Compound (SMILES): CCC(Sc1nc2ccc(NC(=O)c3ccc(OC)cc3)cc2s1)C(=O)Nc1ccc(Br)cc1
InChIKey: YXZJCQCBVQJWBI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in IL-6-stimulated human HepG2 cells treated for 1 hr prior to IL-6 challenge measured after 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 3567 nM (pChEMBL 5.449999809265137)
Descriptors: MW 556.51, ALogP 6.83, HBA 6, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(O)cc3O)s2)cc1
InChIKey: VPIWBAQUZNZAAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 96340 nM (pChEMBL 4.019999980926514)
Descriptors: MW 300.34, ALogP 3.29, HBA 6, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(O)cc3O)s2)cc1OC
InChIKey: PFZQQMFQCCXHTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 19340 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.37, ALogP 3.3, HBA 7, HBD 2, PSA 84.7, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: ACIGSJRBBBHKIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 63280 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.37, ALogP 3.3, HBA 7, HBD 2, PSA 84.7, QED 0.76
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(O)cc3O)s2)cc(OC)c1OC
InChIKey: WDXDNEUERBHCDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.39, ALogP 3.31, HBA 8, HBD 2, PSA 93.93, QED 0.72
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)s2)c(O)c1
InChIKey: WCWJMCVRJVZEQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 302.31, ALogP 2.69, HBA 7, HBD 4, PSA 106.7, QED 0.54
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(O)cc3O)s2)ccc1O
InChIKey: IKDWXYVMBFCAJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.34, ALogP 3, HBA 7, HBD 3, PSA 95.7, QED 0.69
Compound (SMILES): Nc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: OUYOREWJDHTKEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 84320 nM (pChEMBL 4.070000171661377)
Descriptors: MW 285.33, ALogP 2.87, HBA 6, HBD 3, PSA 92.26, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(O)cc2O)s1
InChIKey: YNBINMFGXHGNKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 57320 nM (pChEMBL 4.239999771118164)
Descriptors: MW 315.31, ALogP 3.19, HBA 7, HBD 2, PSA 109.38, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: PAJJDXNZWMLNFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 32140 nM (pChEMBL 4.489999771118164)
Descriptors: MW 315.31, ALogP 3.19, HBA 7, HBD 2, PSA 109.38, QED 0.57
Compound (SMILES): Cc1cc(-c2nnc(-c3ccc(O)cc3O)s2)ccc1[N+](=O)[O-]
InChIKey: GGDVNWXKQVVDGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 20860 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.34, ALogP 3.5, HBA 7, HBD 2, PSA 109.38, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl.O
InChIKey: HLJIZAKUNCTCQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: LUUBFKSVLSVPHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 17020 nM (pChEMBL 4.769999980926514)
Descriptors: MW 284.34, ALogP 3.59, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccccc3F)s2)c(O)c1
InChIKey: GVQJVTUXQYBGOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 288.3, ALogP 3.42, HBA 5, HBD 2, PSA 66.24, QED 0.76
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccccc3Cl)s2)c(O)c1
InChIKey: WTGWMDGYJWJQKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 304.76, ALogP 3.94, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Oc1ccc(-c2nnc(-c3cc(Cl)ccc3Cl)s2)c(O)c1
InChIKey: RJSYSUGJKUEMIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 339.2, ALogP 4.59, HBA 5, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): Oc1ccc(-c2nnc(-c3cc(Cl)cc(Cl)c3)s2)c(O)c1
InChIKey: PUTIZXDUMKWUNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 45260 nM (pChEMBL 4.340000152587891)
Descriptors: MW 339.2, ALogP 4.59, HBA 5, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(O)c1
InChIKey: PBCQAAJDSLTJNM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 26490 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.31, ALogP 4.3, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(O)cc2O)s1
InChIKey: JKHQRBJYLPJJLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.34, ALogP 3.29, HBA 6, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: MJKXTXVMNWICJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 27320 nM (pChEMBL 4.559999942779541)
Descriptors: MW 300.34, ALogP 3.29, HBA 6, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): Oc1ccc(-c2ccccc2-c2ccc(O)c(O)c2)cc1O
InChIKey: PULNQXHWGZHAJN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta40 (unknown origin) aggregation by congo red spectral-shift assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.31, ALogP 3.84, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): Oc1ccc(-c2ccc(O)c(O)c2)cc1O
InChIKey: MZEFNGQKJROKHS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta40 (unknown origin) aggregation by congo red spectral-shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 218.21, ALogP 2.18, HBA 4, HBD 4, PSA 80.92, QED 0.55
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)c(O)c3)c2)cc1O
InChIKey: ZUQNPUYEZFNVTD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta40 (unknown origin) aggregation by congo red spectral-shift assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.31, ALogP 3.84, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): O=c1c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-HBDJNLTOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-KYSSRYLCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N)CC[C@]12C
InChIKey: OIBXKYQJCDPWOZ-NYLIBXOJSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.51, ALogP 4.35, HBA 2, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3[nH]c4cccc(Cl)c4c23)cc1
InChIKey: UVJIXQFNEQVNDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 351.84, ALogP 5.21, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: VJQBMSSVRPHXIT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.21, ALogP 4.74, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: AWTDSPKSEWBWCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 362.19, ALogP 4.88, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: HYNWOJWHDVBYOE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 327.75, ALogP 4.23, HBA 4, HBD 3, PSA 79.62, QED 0.51
Compound (SMILES): COc1cccc(Nc2nc(N)nc3[nH]c4cccc(Cl)c4c23)c1
InChIKey: WAXJONPSDKJXDR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells assessed as inhibition of PDGFR-BB-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.79, ALogP 4.1, HBA 5, HBD 3, PSA 88.85, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccccc2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: BCUHRSRTCIJILL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells assessed as inhibition of PDGFR-BB-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 393.88, ALogP 5.49, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CC(C)c1ccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4cccc(Cl)c4c23)cc1
InChIKey: OWTAPYYEOHRLCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 435.96, ALogP 6.62, HBA 4, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(Cl)cc2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: AKMYYMMBISZQDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 428.32, ALogP 6.15, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(Cl)cc2F)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: RRMYLYIWCKITOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.31, ALogP 6.29, HBA 4, HBD 3, PSA 82.7, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2cccc(F)c2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: PEJVLEHFOXMTEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 411.87, ALogP 5.63, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4cccc(Cl)c4c23)c1
InChIKey: ZEDKJXMVVWZHSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 423.9, ALogP 5.5, HBA 5, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccccc2)c2c(n1)[nH]c1ccccc12
InChIKey: QQJZIMVTIBWSMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 275.32, ALogP 3.44, HBA 4, HBD 3, PSA 79.62, QED 0.52
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C(F)(F)F)c1
InChIKey: ARRWDFDNMPRNPJ-PXNMLYILSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.32, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: IGNCTIUFLBYWPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.49, ALogP 3.69, HBA 5, HBD 1, PSA 68.53, QED 0.55
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WAFVBZHIHSRFIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.54, ALogP 3.8, HBA 5, HBD 1, PSA 68.53, QED 0.54
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HUZGFAKPICJERB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LGEVLTJETXTQSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IIFFGAKIUNZWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.51, ALogP 3.62, HBA 7, HBD 0, PSA 100.67, QED 0.27
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IPXDLSQHFQLZKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: FRGVUXUFLCQOPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as reduction in TXB2 generation
Measurement: IC50 = 31240 nM (pChEMBL 4.5)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: KSZXIHQTTAVFLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 480.49, ALogP 3.9, HBA 7, HBD 0, PSA 100.67, QED 0.25
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: RBILWSWOVJYNHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.54, ALogP 4.01, HBA 7, HBD 0, PSA 100.67, QED 0.24
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QHWLRGSKZMWYAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23