lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1
InChIKey: RQJOPQQZOPXDDI-GDNBJRDFSA-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 = 9722 nM (pChEMBL 5.010000228881836)
Descriptors: MW 275.33, ALogP 3.34, HBA 5, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1O
InChIKey: YZBWBTQCFVSRHZ-NGYBGAFCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2C1c1cccs1
InChIKey: PQILMIYQAQZTME-HKWRFOASSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: IPTSYCYNQJITNJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YWITWZUKNXWOSD-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 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIKey: TWIPWLJATQLORT-GZTJUZNOSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1286 nM (pChEMBL 5.890999794006348)
Descriptors: MW 282.13, ALogP 3.26, HBA 4, HBD 1, PSA 65.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: ADDQXEDWJOPRKR-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 2.51, HBA 4, HBD 3, PSA 73.47, QED 0.81
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: GDEJPGKNPRJNGE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.43, ALogP 4.91, HBA 4, HBD 3, PSA 84.97, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1CC#N
InChIKey: SAKSWJGBCYLXHW-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 560.65, ALogP 6.2, HBA 7, HBD 2, PSA 95.85, QED 0.27
Compound (SMILES): NC(Cc1cccc2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: WZSVRUCBLPTNFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.48, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
InChIKey: PNECWIPEXQYNEW-ZMOGYAJESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 448.44, ALogP 3.63, HBA 7, HBD 3, PSA 143.16, QED 0.29
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1
InChIKey: VXKKMMKQCRPJRL-XDHOZWIPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.32, ALogP 4.02, HBA 5, HBD 0, PSA 64.69, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: YBFDJQJJPQZLMR-LICLKQGHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.39, ALogP 2.53, HBA 7, HBD 2, PSA 122.93, QED 0.42
Compound (SMILES): CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32
InChIKey: UTGYZGNKOLFHAP-HEHNFIMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.06, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): COCCN(CCOC)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: MNEBTNXXCJJUOW-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.85, ALogP 3.38, HBA 5, HBD 1, PSA 63.27, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: NUHAWFOVGGVMMF-IFRROFPPSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 427.37, ALogP 1.73, HBA 10, HBD 4, PSA 172.34, QED 0.19
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccc3c(n1)CCCC3O)C(=O)N2
InChIKey: XZWVOUQIYLZUCJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.34, ALogP 2.41, HBA 4, HBD 2, PSA 86.01, QED 0.85
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1
InChIKey: WBEJUIIUYNERAB-WSDLNYQXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 418.42, ALogP 2.06, HBA 10, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: UYGYYOIUVFMGKQ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 329.84, ALogP 3.68, HBA 4, HBD 3, PSA 79.62, QED 0.62
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccnc21
InChIKey: KROLCVQARUUHNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl
InChIKey: RPQLSLJHTBQUJZ-NUGSKGIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 482.35, ALogP 3.98, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)c(O)c1
InChIKey: MYYKONKSMIJGBU-LDADJPATSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.44, ALogP 2.99, HBA 5, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): Cc1ccc(N/C=C/C(=O)C(C)(C)C)c(O)c1
InChIKey: PYVMALNELJOWAF-BQYQJAHWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.31, ALogP 3.24, HBA 3, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccccc2F)nc1-c1cccs1
InChIKey: QRXLHKFKGROOLR-NVMNQCDNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.44, ALogP 4.42, HBA 6, HBD 2, PSA 66.38, QED 0.52
Compound (SMILES): Clc1csc2ncnc(Nc3ccccc3)c12
InChIKey: OBHNPUMYQHGYJJ-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 261.74, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(NC(CCO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: XZVLUQDUOAWQMB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.4, ALogP 3.6, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: JLJYIFYJCIMPHA-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(CCNc2ncnc3ccsc23)cs1
InChIKey: PBCVBUZBZRHMQH-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
InChIKey: IQNOGQGSOHNMCL-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.34, ALogP 2.27, HBA 5, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: YNCODRLFXWRMSN-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.32, ALogP 3.08, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C)=CC1=O
InChIKey: AEPLJPYPGBUUDJ-FYWRMAATSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O
InChIKey: NLUPJKQOKWBWFC-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 342.42, ALogP 3.45, HBA 7, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2Cl)C1
InChIKey: DBFCGNXJRISFMI-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.8, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1OC(=O)c1ccco1
InChIKey: WDJKUQQJJGUWDH-RWPZCVJISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 528.53, ALogP 2.75, HBA 12, HBD 1, PSA 134.88, QED 0.14
Compound (SMILES): CN(C)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GFOMFROIIBQABZ-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 348.36, ALogP 4.24, HBA 5, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O
InChIKey: PEEIVTDTCNXCLB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 > 40832 nM (pChEMBL 4.388999938964844)
Descriptors: MW 222.15, ALogP 0.47, HBA 6, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1
InChIKey: DJKFXOPMJDYEBZ-RIYZIHGNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.37, ALogP 2.05, HBA 4, HBD 2, PSA 54.24, QED 0.51
Compound (SMILES): Cc1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1
InChIKey: NBLRVRMPXULHPB-YYADALCUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 4.93, HBA 3, HBD 2, PSA 53.07, QED 0.4
Compound (SMILES): Oc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12
InChIKey: SASMOPOIRXAUAD-VCHYOVAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.36, ALogP 4.3, HBA 5, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(Br)o1
InChIKey: VTEFGTYURIUYDU-VIZOYTHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 372.02, ALogP 3.57, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ncc[nH]2)c2ccccc12
InChIKey: QZBAXRCEGXLXOR-DHRITJCHSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 48713 nM (pChEMBL 4.309999942779541)
Descriptors: MW 380.41, ALogP 4.32, HBA 6, HBD 3, PSA 99.08, QED 0.32
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc(O)nnc1C
InChIKey: MIHVQBVMMNMKAK-VZUCSPMQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.3, ALogP 1.7, HBA 7, HBD 2, PSA 83.29, QED 0.64
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1
InChIKey: MWIJMKYOROBDTE-PCLIKHOPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 5.32, HBA 6, HBD 0, PSA 73.92, QED 0.32
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12
InChIKey: KCKXYZOBGBJZEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 384.42, ALogP 4.26, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)nnc1nnnn12
InChIKey: MFYMBIZGFDNLPT-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.6, ALogP 0.72, HBA 6, HBD 0, PSA 68.86, QED 0.54
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIKey: KARVXBYKRRJYIH-LBBNCXDASA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 335.41, ALogP 3.42, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OC
InChIKey: GRCYQIMUVPKNDJ-CXUHLZMHSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 18843 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.29, ALogP 2.45, HBA 7, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: KIUHBHFVVQQALF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 2.13, HBA 6, HBD 1, PSA 95.08, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: SKISOJWZTJARFS-RISVFMRFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): CC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: MWXYMRFSDRIXRJ-SUAYMTCYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.48, ALogP 3.59, HBA 8, HBD 3, PSA 90.34, QED 0.48
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)cc12
InChIKey: GGDSNCJKPWDFQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.25, ALogP 1.04, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cccc4ccccc34)c2c1
InChIKey: KMTOIKNAQOBOII-AFUMVMLFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.52, ALogP 4.95, HBA 5, HBD 1, PSA 63.58, QED 0.27
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(NC(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)cc3)nc12
InChIKey: OQSVYNYDHYYKJX-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 505.56, ALogP 2.6, HBA 6, HBD 3, PSA 147.48, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
InChIKey: XBNSDTLFWKORGH-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.51, ALogP 3.75, HBA 8, HBD 3, PSA 126.97, QED 0.39
Compound (SMILES): CCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIKey: DJIOYGAIBLADNB-IWGRKNQJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.41, ALogP 4.19, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1Nc1ncnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: WZISGNDZZPSYRP-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.34, ALogP 2.93, HBA 7, HBD 4, PSA 128.71, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2sc3ccccc3c2O)cc1
InChIKey: UVKYTKNSZJEOEV-VCHYOVAHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.38, ALogP 3.38, HBA 5, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)n2nc(C(C)(C)C)cc2n1
InChIKey: BMKHCMLGQGVJTF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.29, ALogP 1.43, HBA 4, HBD 1, PSA 73.28, QED 0.81
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Cc1ccc(F)cc1
InChIKey: RHOVHTSGPYTOHP-QGMBQPNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.05, ALogP 4.68, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O
InChIKey: UGDPYGKWIHHBMB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.69, ALogP 3.48, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\C(Br)=C\c1ccccc1
InChIKey: PQPYKRLDVAMWBH-STMIIKKGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.19, ALogP 1.65, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
InChIKey: WRZNQKSBJJKEBD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.34, ALogP 4.86, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cc(C(=O)c3ccccc3)ccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: XNYGLFHHASQTRH-VTNSRFBWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.61, ALogP 6.08, HBA 7, HBD 2, PSA 112.9, QED 0.21
Compound (SMILES): Cn1cc(-c2ccccc2)c2nc(-c3ccncc3)cc(=O)n21
InChIKey: WLDOAHGSNVRGSC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 302.34, ALogP 2.76, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1
InChIKey: LRESELHEXSUQGE-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 420.45, ALogP 3.61, HBA 7, HBD 1, PSA 88.56, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2nccnc2Cl)cc1
InChIKey: IEBXVTKJNUUUJX-LZYBPNLTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CCO)c5)cnc(N)c34)cc2F)c1
InChIKey: ORRHVRJUSPCILV-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.58, ALogP 5.49, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): C=CCn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: LOOSKDKKDKXVDK-UDWIEESQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 45083 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.38, ALogP 4.15, HBA 4, HBD 2, PSA 58, QED 0.33
Compound (SMILES): COc1ccc(CNc2cc(-c3c[nH]c4ncccc34)cc(F)n2)cc1
InChIKey: LSLPDHNUWRDOGC-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)n1
InChIKey: GMDDDBPJXVXQKN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 3.96, HBA 7, HBD 2, PSA 93.79, QED 0.57
Compound (SMILES): Cc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1
InChIKey: TUDIKYFSCUIAIT-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.36, ALogP 4.81, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccc2OC)cc1
InChIKey: MRNWDJJRHXLAQP-BUVRLJJBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.44, ALogP 3.72, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(CCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: ZLLCVOJWNDZXIO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.4, ALogP 4.34, HBA 4, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): Cc1sc(N/N=C/c2cccnc2)nc1-c1ccccc1
InChIKey: NWZDIMFJTSOHLT-WOJGMQOQSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.38, ALogP 3.96, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: YZXMSWHOSVYCEE-JFLMPSFJSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.59, ALogP 4.7, HBA 5, HBD 2, PSA 79.79, QED 0.34
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
InChIKey: UGHBIMSDMGHFIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.83, ALogP 3.59, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): Nc1ccccc1/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: LDOJKHMAROWIRC-RGVLZGJSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.76, ALogP 4.93, HBA 3, HBD 1, PSA 51.52, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VWVVFKWZQCSTGM-XDJHFCHBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): CC(C)COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: DDDPTRGZLJPPQR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.55, ALogP 4.46, HBA 8, HBD 2, PSA 97.46, QED 0.38
Compound (SMILES): CC(=O)OCCn1nc(-c2cccc(Br)c2)c2c(C(F)(F)F)cc(=O)[nH]c21
InChIKey: IXLOPQOCFOQEQN-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.21, ALogP 3.74, HBA 5, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccccn1
InChIKey: GZJPBATWGXWPLE-LICLKQGHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.17, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Oc1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: FMIVOPRNBGRDKP-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: RTQKMSZUENTPQJ-RAXLEYEMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.79, ALogP 3.27, HBA 6, HBD 0, PSA 51.55, QED 0.65
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]n(-c3ccccc3)c(=O)c12
InChIKey: QKSMEUJDXLNQJE-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 1.32, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: JAMPQIXPGFUGOH-RPPGKUMJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.89, ALogP 4.8, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CSc1ccc2nc3c(c(Cl)c2c1)CCNC3=O
InChIKey: FSWFKKQQSQHIRZ-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 278.76, ALogP 2.9, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Oc1ccc(-c2n[nH]c(Nc3cccc(Cl)c3)c2-c2ccc(O)cc2)cc1
InChIKey: KJVWCDAPVMWKLJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.83, ALogP 5.55, HBA 4, HBD 4, PSA 81.17, QED 0.38
Compound (SMILES): NC(=O)Cn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: IJNGXROUMFEKDB-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.5, ALogP 3.92, HBA 7, HBD 3, PSA 128.5, QED 0.38
Compound (SMILES): NC1CCCCC1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: KOVKHYZLBGIDNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.39, ALogP 2.6, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: DJWJKGVSCQVWJU-LZYBPNLTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 8052 nM (pChEMBL 5.090000152587891)
Descriptors: MW 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): COCC#Cc1cccc2c1Cc1c(-c3cccs3)n[nH]c1-2
InChIKey: LDHYCINFJPCBRY-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.39, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(NCCN4CCCC4)n3)nc12
InChIKey: MEEDWVBLFZVSIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.43, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(CO)ccc4F)cc3)c12
InChIKey: AYJBHLUSGLQYDG-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.41, ALogP 4.09, HBA 4, HBD 5, PSA 116.06, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: RHHKQOLQAYBWPZ-BYNJWEBRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.48, ALogP 2.91, HBA 9, HBD 0, PSA 121.06, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O
InChIKey: TTZKUJBTFDDKQH-UFFVCSGVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 49325 nM (pChEMBL 4.309999942779541)
Descriptors: MW 534.4, ALogP 2.95, HBA 8, HBD 3, PSA 146.4, QED 0.22
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1O
InChIKey: YZBWBTQCFVSRHZ-NGYBGAFCSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  34630 nM (pChEMBL 4.460999965667725)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2C1c1cccs1
InChIKey: PQILMIYQAQZTME-HKWRFOASSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: IPTSYCYNQJITNJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YWITWZUKNXWOSD-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIKey: TWIPWLJATQLORT-GZTJUZNOSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  1039 nM (pChEMBL 5.982999801635742)
Descriptors: MW 282.13, ALogP 3.26, HBA 4, HBD 1, PSA 65.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: ADDQXEDWJOPRKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 2.51, HBA 4, HBD 3, PSA 73.47, QED 0.81