lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1
InChIKey: PSOYGVRRFKFURU-RRPNLBNLSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 = 83446 nM (pChEMBL 4.079999923706055)
Descriptors: MW 524.6, ALogP 4.64, HBA 8, HBD 2, PSA 88.33, QED 0.31
Compound (SMILES): Cc1c(C=NNC(=O)c2ccc(Br)cc2)c2ccccn2c1C(=O)c1ccncc1
InChIKey: XFLGAUCOFQEELX-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 461.32, ALogP 4.4, HBA 5, HBD 1, PSA 75.83, QED 0.27
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(O)c(OC)c3)c2)cc1
InChIKey: YNBCQMUJMVTKFX-UHFFFAOYSA-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  79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.49, ALogP 2.97, HBA 7, HBD 3, PSA 126.32, QED 0.35
Compound (SMILES): CN1c2ccccc2-c2ccccc2S1(=O)=O
InChIKey: SNZIZHFNRMQFOQ-UHFFFAOYSA-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 = 7645 nM (pChEMBL 5.119999885559082)
Descriptors: MW 245.3, ALogP 2.49, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1
InChIKey: SXRCDCDPJRHZEE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 391.47, ALogP 3.67, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: DPTYIVMAPDAPIM-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.48, ALogP 3.83, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3c(NC=O)cc(-c4ccccc4OC)cn23)cc1OC
InChIKey: OGRLBOHJSCZONK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 403.44, ALogP 4.26, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cnc(Cl)c(Cl)c1
InChIKey: HBZIVYHJAFSVTC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.21, ALogP 2.16, HBA 7, HBD 1, PSA 102.66, QED 0.71
Compound (SMILES): O=CNc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3ccc(F)cc3)cnc12
InChIKey: MXBWIKAYSGPWEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris·HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature. The reactions are terminated by addition of 5 microliters of the ADP-Glo™ Reagent component of the ADP-Glo™ Kinase Assay kit to each well. The ADP-Glo™ Reagent comprises an ATP-dependent adenylate cyclase, an inorganic pyrophosphatase and an excess of staurosporine. The adenylate cyclase converts the remaining ATP to cAMP and pyrophospahte, the pyrophosphatase converts the pyrophosphate to phosphate and the staurosporine inhibits the activity of the FYN kinase, the net effect is to remove all residual ATP while preserving the ADP produced by FYN kinase. The terminated reactions are incubated for 40 minutes at room temperature, prior to addition of the Kinase Detection Reagent component of the ADP-Glo Kinase Assay kit to each well. The Kinase Detection Reagent comprises pyruvate kinase, phosphoenol pyruvate (PEP), luciferin and luciferase. The pyruvate kinase converts PEP to pyruvate and in the process generates ATP from the residual ADP present in the terminated reaction. The ATP is then consumed by the luciferase catalyzed, light emitting conversion of luciferin to oxyluciferin producing AMP, pyrophosphate and CO2. The emitted light was measured on an Envion Luminometer to determine the relative activity of the FYN kinase in each well. A 10 point dose-response curve for each potential FYN kinase inhibitor dilution series was used to determine the IC50, of each compound. Details of the analysis, including assay procedures and representative dilution schema for measuring kinase inhibitors are presented in the Technical Manual accompanying the ADP-Glo™ Kinase Assay kit (Doc. TM313, Promega Corp.) as well as U.S. Pat. Nos. 8,183,007 and 8,802,411, the contents of which are incorporated herein, in their entirety.
Measurement: IC50 = 3594 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.47, ALogP 3.85, HBA 5, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21
InChIKey: MZMWLNUQAUYING-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 276.34, ALogP 2.02, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): OC1CNc2c(ccc3ccccc23)C1
InChIKey: WKJMQLMWPMZUQH-UHFFFAOYSA-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  18350 nM (pChEMBL 4.736000061035156)
Descriptors: MW 199.25, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1
InChIKey: HJLIQEBRJUVETG-SPWOZAQASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69489 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 720.02, ALogP 6.03, HBA 5, HBD 3, PSA 65.45, QED 0.14
Compound (SMILES): O=C(O)c1ccc2ccc3ccccc3c2c1
InChIKey: WYQIVZKSGGKUAX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 3.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccccc3)nc12
InChIKey: ZDBCPDBLXXFMOZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Clc1cccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)c1
InChIKey: GZHUTUPYJRWESG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 57530 nM (pChEMBL 4.239999771118164)
Descriptors: MW 403.73, ALogP 6.07, HBA 3, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CSRRVILQDRUEQA-YVJLIMIGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: VERKYIGIGBTEKR-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  9953 nM (pChEMBL 5.001999855041504)
Descriptors: MW 335.51, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: OLZBDCDXDLBQDZ-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(O)nc1C
InChIKey: KUQUTKBZWBTUQX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  339.51 nM (pChEMBL 6.468999862670898)
Descriptors: MW 328.37, ALogP 2.76, HBA 5, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: PATUWEHBWIHTJP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 478.04, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)C1COc2ccccc2O1
InChIKey: BVMZJZBZHLFYBC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 346.8, ALogP 3.73, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCc2ccccc2C1
InChIKey: LMCNJPGDPPIFHB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5970 nM (pChEMBL 5.223999977111816)
Descriptors: MW 313.31, ALogP 1.34, HBA 5, HBD 0, PSA 85.45, QED 0.63
Compound (SMILES): COc1ccccc1-c1c[nH]c(C(O)c2cc(Cl)cc(Cl)c2)n1
InChIKey: HFUGTBVUFJILEP-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2383 nM (pChEMBL 5.623000144958496)
Descriptors: MW 349.22, ALogP 4.47, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIKey: DBNWVQPFPZLILT-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 469.93, ALogP 1.58, HBA 8, HBD 2, PSA 119.43, QED 0.48
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: XJDROCPAEDANPH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 344.87, ALogP 5.6, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): NC(=S)NN=Cc1nccc2c(N)cccc12
InChIKey: MLTULNASULCZLR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 > 3985 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.31, ALogP 0.98, HBA 4, HBD 3, PSA 89.32, QED 0.32
Compound (SMILES): CN(C)CCNc1cccc2sc3ccc(O)cc3c(=O)c12
InChIKey: LIXQKVJTQBUEPZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 314.41, ALogP 3.09, HBA 5, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1
InChIKey: CMHQMPIBGIJPST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin) using sodium dl-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 335.79, ALogP 2.53, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ncn2c1c(O)nc1ccc(Br)cc12
InChIKey: LBGVVZUHIZNCDG-KRWDZBQOSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5170 nM (pChEMBL 5.2870001792907715)
Descriptors: MW 511.38, ALogP 4.03, HBA 7, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1
InChIKey: XUPPGDQYYBOGCG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.79, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C)C(=O)c1ccncc1
InChIKey: IKJFCQSUXYLNRY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.45, ALogP 5.17, HBA 5, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): CCN(CC)c1cc(C)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: PHYAUTUZNIVEMO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 214.31, ALogP 3.39, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: HCEQQBGGYWDSEA-CXUHLZMHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 265.27, ALogP 3.83, HBA 3, HBD 1, PSA 71.29, QED 0.44
Compound (SMILES): Br.CCOC(CN=c1nc(N(C)C)ss1)OCC
InChIKey: SIYSFFBXOZNARK-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.42, ALogP 1.57, HBA 7, HBD 0, PSA 46.95, QED 0.56
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O
InChIKey: YELNBVAXGMMHOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 370.23, ALogP 1.15, HBA 7, HBD 2, PSA 102.9, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: JWLHWSQHXASUSQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 515.61, ALogP 4.77, HBA 6, HBD 1, PSA 92.09, QED 0.43
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N
InChIKey: VETCFLQKOPQYFC-DNTJNYDQSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 379.38, ALogP 1.6, HBA 9, HBD 3, PSA 152.9, QED 0.35
Compound (SMILES): C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1
InChIKey: OKECOQXZDYTJJU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.11, HBA 6, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: ODFCIRUTZBBESE-NTCAYCPXSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)nc12
InChIKey: ZDQMNOZEAUXZKM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 445.57, ALogP 4.12, HBA 6, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: OCRQLFGMFOCUGC-WOJGMQOQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 313.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)c1
InChIKey: CAKHBICIDRAWDR-CCEZHUSRSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 4.62, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Clc1ccc(CN2CCN(c3ccccc3)CC2)cn1
InChIKey: PTUJECVYMIOYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  5222 nM (pChEMBL 5.2820000648498535)
Descriptors: MW 287.79, ALogP 3.06, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1ccc2nc(N3CCCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: RFPBANLPBMRWOM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 254.38, ALogP 4.23, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(=NNC(=S)Nc1ccccc1)c1ccccn1
InChIKey: VHVSCHSQNUUXNS-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 270.36, ALogP 2.79, HBA 3, HBD 2, PSA 49.31, QED 0.51
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)c(C)c1
InChIKey: UCQDGIAMJWQYJU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  761 nM (pChEMBL 6.11899995803833)
Descriptors: MW 299.4, ALogP 4.66, HBA 4, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(F)(F)F)cc1
InChIKey: QVNLVYBXENXEKI-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 356.76, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: BLJSHJHZVKHXKZ-DHZHZOJOSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2c1
InChIKey: WUQOXZUTRGGMCG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 429.95, ALogP 5.65, HBA 6, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O
InChIKey: BDZXWMZQBJFLSO-UNVFRBQDSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  14628 nM (pChEMBL 4.835000038146973)
Descriptors: MW 513.64, ALogP 3.79, HBA 6, HBD 1, PSA 82.97, QED 0.52
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIKey: QKJCXMSHALVODL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 515.6, ALogP 3.98, HBA 11, HBD 1, PSA 103.35, QED 0.38
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1
InChIKey: PSOYGVRRFKFURU-RRPNLBNLSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8221 nM (pChEMBL 5.079999923706055)
Descriptors: MW 524.6, ALogP 4.64, HBA 8, HBD 2, PSA 88.33, QED 0.31
Compound (SMILES): Cc1c(C=NNC(=O)c2ccc(Br)cc2)c2ccccn2c1C(=O)c1ccncc1
InChIKey: XFLGAUCOFQEELX-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 461.32, ALogP 4.4, HBA 5, HBD 1, PSA 75.83, QED 0.27
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1
InChIKey: SXRCDCDPJRHZEE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 391.47, ALogP 3.67, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: DPTYIVMAPDAPIM-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.48, ALogP 3.83, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3c(NC=O)cc(-c4ccccc4OC)cn23)cc1OC
InChIKey: OGRLBOHJSCZONK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 403.44, ALogP 4.26, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cnc(Cl)c(Cl)c1
InChIKey: HBZIVYHJAFSVTC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8010 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 371.21, ALogP 2.16, HBA 7, HBD 1, PSA 102.66, QED 0.71
Compound (SMILES): CCCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21
InChIKey: MZMWLNUQAUYING-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 276.34, ALogP 2.02, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CSRRVILQDRUEQA-YVJLIMIGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1150 nM (pChEMBL 5.939000129699707)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: PATUWEHBWIHTJP-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 478.04, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)C1COc2ccccc2O1
InChIKey: BVMZJZBZHLFYBC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.8, ALogP 3.73, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: XJDROCPAEDANPH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 344.87, ALogP 5.6, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): NC(=S)NN=Cc1nccc2c(N)cccc12
InChIKey: MLTULNASULCZLR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4452 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.31, ALogP 0.98, HBA 4, HBD 3, PSA 89.32, QED 0.32
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1
InChIKey: XUPPGDQYYBOGCG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.79, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C)C(=O)c1ccncc1
InChIKey: IKJFCQSUXYLNRY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.45, ALogP 5.17, HBA 5, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: HCEQQBGGYWDSEA-CXUHLZMHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 265.27, ALogP 3.83, HBA 3, HBD 1, PSA 71.29, QED 0.44
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O
InChIKey: YELNBVAXGMMHOC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 370.23, ALogP 1.15, HBA 7, HBD 2, PSA 102.9, QED 0.62
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N
InChIKey: VETCFLQKOPQYFC-DNTJNYDQSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 29270 nM (pChEMBL 4.53000020980835)
Descriptors: MW 379.38, ALogP 1.6, HBA 9, HBD 3, PSA 152.9, QED 0.35
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)nc12
InChIKey: ZDQMNOZEAUXZKM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 445.57, ALogP 4.12, HBA 6, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: OCRQLFGMFOCUGC-WOJGMQOQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 313.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): Cc1ccc2nc(N3CCCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: RFPBANLPBMRWOM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  12830 nM (pChEMBL 4.892000198364258)
Descriptors: MW 254.38, ALogP 4.23, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(F)(F)F)cc1
InChIKey: QVNLVYBXENXEKI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 356.76, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2c1
InChIKey: WUQOXZUTRGGMCG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 429.95, ALogP 5.65, HBA 6, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O
InChIKey: BDZXWMZQBJFLSO-UNVFRBQDSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1329 nM (pChEMBL 5.875999927520752)
Descriptors: MW 513.64, ALogP 3.79, HBA 6, HBD 1, PSA 82.97, QED 0.52
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1
InChIKey: SXRCDCDPJRHZEE-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  15913 nM (pChEMBL 4.797999858856201)
Descriptors: MW 391.47, ALogP 3.67, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: DPTYIVMAPDAPIM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 403.48, ALogP 3.83, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CSRRVILQDRUEQA-YVJLIMIGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5340 nM (pChEMBL 5.271999835968018)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: PATUWEHBWIHTJP-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 478.04, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.56