lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against HIV-1 protease
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.945 nM (pChEMBL 8.710000038146973)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1
Measurement: Kd = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in OCT1-expressing HeLa cells
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic hexapeptide substrate (2-aminobenzoyl)Thr-Ile-Nle-(p-nitro)Phe-Gln-Arg by fluorimeter
Measurement: Ki = 0.571 nM (pChEMBL 9.239999771118164)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-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 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: DRMVBMUIVSMMSH-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 367.45, ALogP 2.36, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): C#Cc1cn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c2ncnc(N)c12
InChIKey: FOGNISUNIWETND-LAMCKDNKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 697.45, ALogP -1.76, HBA 19, HBD 7, PSA 316.76, QED 0.09
Compound (SMILES): CN(C)C(=O)[C@H]1CCC[C@@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIKey: YNOQXOCLOKUMBJ-WBVHZDCISA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.48, ALogP 3.81, HBA 4, HBD 1, PSA 75.43, QED 0.85
Compound (SMILES): NC(=O)c1ccc(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
InChIKey: JMOFMHLKVOAXBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.41, ALogP 3.01, HBA 4, HBD 3, PSA 124.09, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: AVWVDLCYEHDFRA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 602.72, ALogP 2.5, HBA 8, HBD 1, PSA 135.94, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(CNc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: RWYLAESYOQQVDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.9, ALogP 6.63, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(CCC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XXVIDOPIJOHLOC-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 662.32, ALogP 10.49, HBA 6, HBD 0, PSA 59.01, QED 0.1
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCCC2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: NUGQKUMQTHMSSC-CFMCSPIPSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 3.106 nM (pChEMBL 8.510000228881836)
Descriptors: MW 564.49, ALogP 2.91, HBA 8, HBD 2, PSA 112.68, QED 0.39
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: QEHLIVYTSIQCOG-IECKCJDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.53, ALogP 3.14, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: KBONDQAPWGZRSW-XZKAXSOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 2.7, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Cl)c3)ccc21
InChIKey: PVOBYGZZJBTECM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.81, ALogP 2.13, HBA 5, HBD 2, PSA 107.08, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4ccc5[nH]ccc5c4)ccc32)c1
InChIKey: SPYOQANXDWHFOZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.41, ALogP 4.8, HBA 4, HBD 1, PSA 60.16, QED 0.49
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ncccc3C)cccc2-c2c(O)ccc(C)c21
InChIKey: HBUZREFYHIBZOL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 58910 nM (pChEMBL 4.230000019073486)
Descriptors: MW 373.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CCN(CC)Cc1ccc(C=C2Cc3ccc(OC)cc3C2=O)cc1
InChIKey: HIBLJTJFHVLUBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCN(C)C5)cc4)cc3c21
InChIKey: YQDPPAUMVJUDPW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 474.57, ALogP 3.03, HBA 7, HBD 2, PSA 93.42, QED 0.45
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: VWIRQOZGXGOPMI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.21, ALogP 5.32, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): Cc1[nH]c(=O)c(=O)[nH]c1CCc1ccc(C(F)(F)F)cc1
InChIKey: QBMHQLBRRKHPNF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 298.26, ALogP 2.18, HBA 2, HBD 2, PSA 65.72, QED 0.85
Compound (SMILES): CCc1nc([C@H](N)CC(C)C)nc2cc(OC)c(-c3cnco3)cc12
InChIKey: HJFMOJJCYFCTLU-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.43, ALogP 3.9, HBA 6, HBD 1, PSA 87.06, QED 0.73
Compound (SMILES): C[C@@H]1O[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WYEMLXCHILHHQI-VSYPEIIYSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 303.34, ALogP -1.21, HBA 6, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): CC(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12
InChIKey: OJCVSCAUEKBQAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.24, ALogP 2.61, HBA 5, HBD 2, PSA 75.5, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SKYWZJSPKJHTND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CS)cc1
InChIKey: HZCGYRTZHNNMNK-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 246.31, ALogP 0.2, HBA 4, HBD 3, PSA 89.26, QED 0.67
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: YGICGPIICUVLIA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 616.74, ALogP 6.57, HBA 9, HBD 3, PSA 141.87, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)on1
InChIKey: APCDUDVRSIJTJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 382.18, ALogP 4.24, HBA 4, HBD 2, PSA 87.99, QED 0.52
Compound (SMILES): C/C=C/Oc1cc(C=O)ccc1O
InChIKey: FOWKSDDWCJSRKZ-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus (A/GuangdongSB/01/2009(H1N1)) neuraminidase using 4-MUNANA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 178.19, ALogP 2.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): OCc1cc2ccc(Cl)cc2c(-c2ccccc2)n1
InChIKey: BJBKPWZVHWROCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.73, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CO)NC1=O
InChIKey: DNYBKACMUGGKAI-AVUQFRJPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1926.35
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3ccc(CO)cc3)nc(N3CCOCC3)c2=O)cc1
InChIKey: GCHNHBRQXIDUQS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.47, ALogP 1.41, HBA 8, HBD 3, PSA 116.92, QED 0.4
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: AJDILDMAEIZYDT-GRQKFROCSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.52, ALogP -0.76, HBA 12, HBD 5, PSA 226.73, QED 0.22
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: RXZOTKZCZZFCCH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 554.63, ALogP 3.08, HBA 6, HBD 1, PSA 109.64, QED 0.5
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)C(C)(C)C(=O)N2C
InChIKey: XWHABRTYTDTRMY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 47.95 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.36, ALogP 1.83, HBA 7, HBD 1, PSA 88.31, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3cccc(N4CCOCC4)c3)c2C)c(=O)[nH]1
InChIKey: LXHNAHCLYNHLKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Displacement of [3H-SAM] from EZH2 in PRC2 complex (unknown origin) incubated for 1 hr by absorbance based assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.54, ALogP 3.17, HBA 5, HBD 2, PSA 79.36, QED 0.65
Compound (SMILES): Cc1ncsc1CCOc1ccc(-c2ccn[nH]2)cc1
InChIKey: QVEFQEQVSXFMCV-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 285.37, ALogP 3.46, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(C(=O)N4CCCC4)ccc3F)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: KBHVSHQBAWJTOD-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.58, ALogP 3.9, HBA 7, HBD 3, PSA 113.24, QED 0.45
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: SMSHXSAQRWRJJB-AVBTWRTFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.44, ALogP 6.22, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: KUQYVZHZCQQSBD-XUOSYGOISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using histone H1 as substrate in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2618.24
Compound (SMILES): CN1C(=O)N(CC(F)(F)F)C(c2ccc(OCCN3CCN(CC(F)(F)F)CC3)cc2)C2=C1c1ccccc1C2=O
InChIKey: LHOQZUMAOUZUNT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 582.55, ALogP 4.82, HBA 5, HBD 0, PSA 56.33, QED 0.44
Compound (SMILES): Oc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: OPQFTGVOPCGONK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 226.24, ALogP 2.41, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccccc1N3
InChIKey: BWRNJLCKNKEQNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 3.19, HBA 8, HBD 1, PSA 83.96, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RWZKQHNSSCRPHI-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.3, ALogP 3.73, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): CSc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1
InChIKey: RJLXKYZJZGKCIP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 307.43, ALogP 3.67, HBA 6, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)C
InChIKey: QTHGVXWBMQNWSU-CXZWWHDOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 769.24, ALogP 1.52, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc6ccccc56)C4)c23)CC1
InChIKey: CPISEMZYVFJGOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.6, ALogP 3.85, HBA 6, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)ccc2c1
InChIKey: YEVYGRCYEKDRGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 518.58, ALogP 5.78, HBA 7, HBD 4, PSA 131.26, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)C)CC3)c2)c(OC)c1
InChIKey: HFNBDSZCUXAFFG-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 650.8, ALogP 3.24, HBA 7, HBD 5, PSA 175.94, QED 0.15
Compound (SMILES): CC(C)CCn1c(CN2CCN(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YDUDYCPVBHZBAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate in presence of NAD+ by UV-visible spectrophometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.48, ALogP -0.32, HBA 8, HBD 1, PSA 111.39, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: MFGMQQCDSOIRGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.53, ALogP 2.64, HBA 6, HBD 1, PSA 87.12, QED 0.68
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCOCCNCCCO3
InChIKey: WSQVLTAFLRLYCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 880.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.38, ALogP 2.71, HBA 6, HBD 1, PSA 55.85, QED 0.8
Compound (SMILES): Fc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: QGPRZCYUUMZMHO-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 410.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@H](Oc3ccc4nnc(C(C)C)n4c3)CC2)cc1
InChIKey: DSSJFPLJTWVJQE-AFARHQOCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 529.69, ALogP 6.16, HBA 7, HBD 2, PSA 98.37, QED 0.31
Compound (SMILES): CC(C)c1cccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)c1
InChIKey: ONYCJILVRZEEQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.5, ALogP 5.92, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-IQDHUJFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=S1(=Nc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)cc3)cc2)CCCC1
InChIKey: AHWBHKJDRRTZCK-WPUBFDFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 549.62, ALogP 4.84, HBA 7, HBD 2, PSA 106.03, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](Cn2ccnn2)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: IGHJRUXMXGLXDX-NHKHRBQYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 565.5, ALogP 6.76, HBA 6, HBD 1, PSA 80.48, QED 0.24
Compound (SMILES): O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(N2CCC(Nc3nnc(NC(=O)Cc4ccccn4)s3)CC2)nn1
InChIKey: MQZROIVVWOROCV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 17.18 nM (pChEMBL 7.760000228881836)
Descriptors: MW 708.73, ALogP 4.09, HBA 14, HBD 3, PSA 177.86, QED 0.16
Compound (SMILES): Cc1c(C(C#N)c2ccccc2C(F)(F)F)nc(SC(C)C)[nH]c1=O
InChIKey: MZMRJEOICJOYBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 5992 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.4, ALogP 4.25, HBA 4, HBD 1, PSA 69.54, QED 0.65
Compound (SMILES): C[C@H]1O[C@H](CC(=O)O)Cc2c1c(O)c1c3c(c4n(c23)[C@@H]([C@@H](C)O)CC4)C=CC1=O
InChIKey: AWMWNWIBOOYESP-NJBDSQKTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.43, ALogP 2.9, HBA 6, HBD 3, PSA 108.99, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: WAMJDHFDXROKDA-SZNDQCEHSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 582.99, ALogP 4.4, HBA 9, HBD 3, PSA 104.54, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c[nH]c2ccccc12
InChIKey: OYIYJVINXLABDJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 3204 nM (pChEMBL 5.489999771118164)
Descriptors: MW 340.38, ALogP 2.75, HBA 5, HBD 2, PSA 80.42, QED 0.84
Compound (SMILES): Cn1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cc(=O)n(C)c1=O
InChIKey: KJNKNNGKDVOKKK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.37, ALogP 0.95, HBA 6, HBD 0, PSA 67.55, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1C(F)(F)F
InChIKey: GRVDCOBJGNUNNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 469.44, ALogP 3.52, HBA 4, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CCN(CC)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc2c1OCC(=O)N2CC
InChIKey: LNYNSZZKFBTQRV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.55, ALogP 4.76, HBA 7, HBD 1, PSA 79.82, QED 0.46