lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: LGWNZFGFJIENQB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: GSIQYCKOUGIZQC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: AGATWFCSQRRDGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): NO
InChIKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1
InChIKey: OMADIDFKVYFXIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.48, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: JXAKCYOWWFCUAR-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Displacement of N-terminal FAM labeled cTNI switch peptide probe from human full length cardiac troponin C in presence of CaCl2 by fluorescence polarization assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.53, ALogP 3.98, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: AHZHKZBDSLBFFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JHLHNYVMZCADTC-LOSJGSFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  12690 nM (pChEMBL 4.896999835968018)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): CN(C)c1ccc(SC#N)cc1
InChIKey: WCCIEZDFRJREQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.26, ALogP 2.33, HBA 3, HBD 0, PSA 27.03, QED 0.51
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of tissue transglutaminase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: LGWNZFGFJIENQB-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: GSIQYCKOUGIZQC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: AGATWFCSQRRDGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): NO
InChIKey: AVXURJPOCDRRFD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): CN(C)c1ccc(SC#N)cc1
InChIKey: WCCIEZDFRJREQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 178.26, ALogP 2.33, HBA 3, HBD 0, PSA 27.03, QED 0.51
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of UCHL3
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): NO
InChIKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Inhibition of isopeptidase T
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  2480 nM (pChEMBL 5.605999946594238)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52