lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine dehydrogenase (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293-A cells membrane vesicles assessed inhibition of ABCG2-mediated urate transport activity by rapid filtration technique
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 16072 nM (pChEMBL 4.789999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 29002.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 16134.7 nM (pChEMBL 4.789999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Binding affinity to bovine milk XO using xanthine as substrate assessed as inhibition constant by Dixon plot based method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Binding affinity to bovine milk XO using xanthine as substrate assessed as inhibition constant by 1/V-axis intercept replot based method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIKey: QVCXDBCRBHXXAD-WFVGHVPHSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08238
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.74, ALogP 8.36, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): N#Cc1cc2c(nc1S)CCCCCC2
InChIKey: KJZGSJGINZZEDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 218.32, ALogP 2.9, HBA 3, HBD 1, PSA 36.68, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)n1C1CCCCC1
InChIKey: SXOYEPCYIHPRBW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.85, ALogP 4.4, HBA 5, HBD 1, PSA 39.94, QED 0.85
Compound (SMILES): C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: OGLZJGGVPOZKKC-ONEGZZNKSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 313.35, ALogP 3.56, HBA 4, HBD 1, PSA 72.3, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1
InChIKey: AFVNMKPJTBIDTM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.58, ALogP 4.28, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1
InChIKey: MRNCMPNIQHLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.43, ALogP 4.9, HBA 6, HBD 0, PSA 67.97, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: NETNWPQYEFZBEX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4594 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.34, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1
InChIKey: BPHDPFDYLPFBTP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.35, ALogP 3.7, HBA 7, HBD 3, PSA 109.36, QED 0.37
Compound (SMILES): C=CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: VWAUHUBQTDTCSG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7260 nM (pChEMBL 5.138999938964844)
Descriptors: MW 469.56, ALogP 3.28, HBA 6, HBD 1, PSA 101.62, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)oc1ccccc12
InChIKey: IISCBGUCYQWBJH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 497.55, ALogP 3.68, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc(C(F)(F)F)c2)N=C(S)N1c1ccccc1
InChIKey: YCFLSZFDRPDDRL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 18799 nM (pChEMBL 4.730000019073486)
Descriptors: MW 512.51, ALogP 6.37, HBA 5, HBD 2, PSA 87.84, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(C)=O)cc1
InChIKey: QMQNARXGXSUFLB-PLACYPQZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 388.42, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1
InChIKey: CWGWZHGKDQAWHG-QJOMJCCJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 557.69, ALogP 3.47, HBA 7, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIKey: MEZZCSHVIGVWFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1
InChIKey: QIJKVQQIGWSIRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.37, ALogP 3.44, HBA 5, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): Cl.NC(=O)C(=CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(N)=O
InChIKey: HBELABUNJFDDRU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.22, ALogP 2.38, HBA 5, HBD 3, PSA 111.1, QED 0.43
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1
InChIKey: GUHXVSRRBMHSSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)sc2c1
InChIKey: KRLJYUSJAVJLTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1nc2ccc(OC)cc2s1)S(C)(=O)=O
InChIKey: JZOIPTZQZZNVQP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 2.61, HBA 7, HBD 2, PSA 117.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc(N)nc2-c2ccc(OC)cc2O)cc1
InChIKey: CKQBIKHXMSBFTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 3.12, HBA 6, HBD 2, PSA 90.49, QED 0.77
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: OVVAODHWDCPJBA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.85, ALogP 1.83, HBA 8, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: NOUPIECGVFNXEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Br.Cc1ccc(SCc2cn3c(C)csc3n2)cc1
InChIKey: JUMMMUOBOAORKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.41, ALogP 4.3, HBA 4, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc12)CCCC3
InChIKey: SWSLEYJUZUJRMR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.33, ALogP 5.08, HBA 5, HBD 1, PSA 64.69, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RWRFCOMBTMHJRV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.45, ALogP 4.35, HBA 3, HBD 2, PSA 42.5, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2cccc(F)c2)ncc1NC(=O)c1ccco1
InChIKey: QZSMVYNLYAZMOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.33, ALogP 3.63, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): CC(C)COCc1ccc(O)c2ncccc12
InChIKey: MNOCWVILUCHHQF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 231.29, ALogP 3.11, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.14, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O
InChIKey: HHJZZYDUATZVDL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 3.13, HBA 7, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: VLKOAELKWGYOFD-HZFANCAJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: HDOIPCLEKCEANF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.46, ALogP 4.61, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
InChIKey: QJZRVRVZRIXGMR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 2.85, HBA 5, HBD 1, PSA 68.9, QED 0.69
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: WRKXYSBCBNKMFO-OUIFVKKZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 584.42, ALogP 4.66, HBA 8, HBD 1, PSA 109.39, QED 0.38
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIKey: DIWXLDADNWFYOC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.77, ALogP 5.32, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: YQVONNWASKJRHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Oc2cccc3c(O)cccc23)c1
InChIKey: WNUUQNXDKTTWAN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: GGPZBQOZPGJFQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.32, ALogP 4.07, HBA 6, HBD 0, PSA 74.18, QED 0.56
Compound (SMILES): Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: CZBQUJBVPFVFOK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 323.38, ALogP 3.61, HBA 7, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): CN(C)C=O.O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AFESFZWSOGZXGN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 561.66
Compound (SMILES): O=C(c1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)N1CCOCC1
InChIKey: XVZBPXBDSCNAQE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.89, ALogP 3.46, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): c1cc(CSSCc2ccncc2)ccn1
InChIKey: DAVWLGVBAUGEOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.38, ALogP 3.56, HBA 4, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIKey: MWNRMKMARLMNCD-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.61, ALogP 4.81, HBA 3, HBD 0, PSA 35.53, QED 0.28
Compound (SMILES): O=C(O)CSc1ccnc2cc(Cl)ccc12
InChIKey: YFWVKWISZZSPFR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay
Measurement: Kd = 794328.23 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 253.71, ALogP 3.06, HBA 3, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YDPGZXGMSMKYGF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.93, ALogP 3.74, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2nsnc12
InChIKey: UMZPPNNPAALTJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.82, ALogP 4.56, HBA 6, HBD 1, PSA 80.91, QED 0.57
Compound (SMILES): COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1
InChIKey: RVKMFYITESTEIC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69499 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 486.59, ALogP 5.06, HBA 5, HBD 1, PSA 71.77, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: BPOJTSJPTIZJSW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.37, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)SC2=S)cc1
InChIKey: USOVNWYDGHTMKI-JAIQZWGSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.97, ALogP 5.71, HBA 6, HBD 1, PSA 79.98, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: FTBXIFKQAIRVTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): Cc1ccn2cc(-c3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: ZJQYLKVDBSTLMC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.26, ALogP 3.22, HBA 4, HBD 0, PSA 60.44, QED 0.52