lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(Cl)cc12.Cl
InChIKey: ZPKPOALZYQCCES-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 208.69, ALogP 2.71, HBA 1, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccncc2)n1Cc1ccccc1
InChIKey: BSENHPAZUACFFO-ZHACJKMWSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.4, ALogP 4.01, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccncc1
InChIKey: VATYYHKVOCLGDL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  29187 nM (pChEMBL 4.534999847412109)
Descriptors: MW 361.23, ALogP 3.89, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): C[C@@H](CN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: OUFKXYWFPYQRBD-WMQCIHAUSA-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.53, ALogP 3.18, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PERIFELSVVKGQV-UHFFFAOYSA-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  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COc1ccc(C=Cc2ccc3ccccc3n2)c(OC)c1
InChIKey: HMABDLSTKKQESN-UHFFFAOYSA-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 = 42032 nM (pChEMBL 4.380000114440918)
Descriptors: MW 291.35, ALogP 4.42, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CC(=NCCc1ccc(O)cc1)C1=C(O)OCC1
InChIKey: ZAZPETOGWWLXNM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9266 nM (pChEMBL 5.03000020980835)
Descriptors: MW 247.29, ALogP 2.59, HBA 4, HBD 2, PSA 62.05, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1
InChIKey: IXLCMSCBIOQSCI-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  3229 nM (pChEMBL 5.491000175476074)
Descriptors: MW 383.23, ALogP 2.91, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: AIMFIZLKIVRHMM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 347.28, ALogP 1.94, HBA 7, HBD 2, PSA 140.78, QED 0.46
Compound (SMILES): COC(=O)c1ccc(CC2(C)C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc32)o1
InChIKey: UKJGQTMYNVGIKG-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 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.39, ALogP 5.2, HBA 4, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): Nc1ccc2c(Cl)cc(Cl)cc2c1
InChIKey: DSLZCMZADMRBGM-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43250 nM (pChEMBL 4.360000133514404)
Descriptors: MW 212.08, ALogP 3.73, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIKey: AZSDACFQKNOMQH-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  51410 nM (pChEMBL 4.289000034332275)
Descriptors: MW 363.44, ALogP 1.85, HBA 7, HBD 1, PSA 80.64, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1
InChIKey: RIXHLKADIMJEOT-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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1323.85 nM (pChEMBL 5.877999782562256)
Descriptors: MW 417.58, ALogP 3.95, HBA 6, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CNc1ccc(-c2cccc(CO)c2)cn1
InChIKey: VTFVOXWDODQKRD-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 7724 nM (pChEMBL 5.111999988555908)
Descriptors: MW 214.27, ALogP 2.28, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): N=C(N)Nc1ccc(/C=C2\C=Cc3ccccc32)cc1
InChIKey: BOGIJBDMOQJRFY-SDNWHVSQSA-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 = 4857 nM (pChEMBL 5.309999942779541)
Descriptors: MW 261.33, ALogP 3.56, HBA 1, HBD 3, PSA 61.9, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3cccc(C(C)=O)c3)n2c1
InChIKey: SKYHSPRIVHNWQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. 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.
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.45, ALogP 4.84, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(=O)c2ccccc2)cc1OC
InChIKey: YETBRSURMWWBQE-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 443.5, ALogP 5.09, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1
InChIKey: QDAXQIQSXPIHRT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  27340 nM (pChEMBL 4.563000202178955)
Descriptors: MW 261.19, ALogP 0.34, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: UEDYARZSKPQSQV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  94869 nM (pChEMBL 4.0229997634887695)
Descriptors: MW 545.45, ALogP 4.52, HBA 6, HBD 2, PSA 102.2, QED 0.36
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: AWPLDXNHRNFCQY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 335.38, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3ccccc3c(=O)c12
InChIKey: FKEBOYZZRAPIFN-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18680 nM (pChEMBL 4.729000091552734)
Descriptors: MW 340.42, ALogP 3.19, HBA 5, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): CC(C)CCN1CCN(Cc2cccn2-c2cccnc2)CC1CCO
InChIKey: YGWXSXSOLSACMZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.51, ALogP 2.79, HBA 5, HBD 1, PSA 44.53, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1cccc2c(Br)cccc12
InChIKey: CLKBMCKEDALDRQ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.19, ALogP 4.53, HBA 2, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: IDQTVKSYFJYROY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 243.35, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OBGYNJXQARHTDL-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  12415 nM (pChEMBL 4.906000137329102)
Descriptors: MW 397.45, ALogP 3.32, HBA 6, HBD 1, PSA 67.07, QED 0.84
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCc1cccc(Cl)c1
InChIKey: LBSALAHKZWDRNS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29889 nM (pChEMBL 4.52400016784668)
Descriptors: MW 321.8, ALogP 2.75, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: RPDIYSXOJBUWLP-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  340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 475.36, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1
InChIKey: QGNHUGAFBJOOTF-BXWFABGCSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4593 nM (pChEMBL 5.340000152587891)
Descriptors: MW 330.38, ALogP 2.5, HBA 4, HBD 2, PSA 75.99, QED 0.75
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1
InChIKey: AQNDWTVLZSMOQU-FMIVXFBMSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: YJTKXLMLUKQDDU-UHFFFAOYSA-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  635 nM (pChEMBL 6.197000026702881)
Descriptors: MW 447.37, ALogP 3.15, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): NC(=S)NN=C1CSSC1
InChIKey: VXRHDGKBDCVXBW-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 193.32, ALogP 0.57, HBA 4, HBD 2, PSA 50.41, QED 0.36
Compound (SMILES): COc1cc(O)c(C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: SHRJVGQBKGCULK-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 kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 426.49, ALogP 4.27, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): Cc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1
InChIKey: XLHDISIHIXXBEP-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 373.46, ALogP 4.1, HBA 2, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1c(Cl)cccc1Cl
InChIKey: WBDHDCLAXVAWFR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  26920 nM (pChEMBL 4.570000171661377)
Descriptors: MW 301.15, ALogP 1.91, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): COc1ccccc1C(CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1
InChIKey: PTJSEMIHKXDNKD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.65, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: ACRNGTCLRKCQHA-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 491.82, ALogP 4.2, HBA 4, HBD 2, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(CCC(C)C)CCN(C)C
InChIKey: WSDHKWLZHXKIIW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 11534 nM (pChEMBL 4.940000057220459)
Descriptors: MW 479.63, ALogP 3.97, HBA 7, HBD 1, PSA 71.34, QED 0.45
Compound (SMILES): COCCN(C)c1cc(C)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: DVXQGTKPZXTBMO-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  20800 nM (pChEMBL 4.682000160217285)
Descriptors: MW 230.31, ALogP 2.63, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COc1cccc(Nc2nc(C(C)N)cs2)n1
InChIKey: AQEBSIWCIHIOKX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 4761 nM (pChEMBL 5.320000171661377)
Descriptors: MW 250.33, ALogP 2.31, HBA 6, HBD 2, PSA 73.06, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1C=CC=NNC(=O)c1ccncc1
InChIKey: NNSHUPWAPSXPJX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 18874 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.76, ALogP 3.17, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CC(=NNC(=S)N1CCCCC1)c1ccccn1
InChIKey: JLQJXIRORURHRB-UHFFFAOYSA-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 = 74911 nM (pChEMBL 4.119999885559082)
Descriptors: MW 262.38, ALogP 2.17, HBA 3, HBD 1, PSA 40.52, QED 0.5
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)nc(O)c2c1C
InChIKey: JBTJXFQJJLRXKC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.94, ALogP 4.32, HBA 7, HBD 2, PSA 88, QED 0.65
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: RRXAVQKOFUMWHT-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 342.41, ALogP 3.55, HBA 7, HBD 1, PSA 91.81, QED 0.56
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O
InChIKey: SVMSPCODNMIVPY-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 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.44, ALogP 3.66, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1
InChIKey: CDWSHTIYNLVRAA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.62, ALogP 3.06, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CN1CCC[C@H]1CCNc1ccc2c(=O)c3ccccc3n(C)c2c1
InChIKey: MSMDSWOGMJPGMK-INIZCTEOSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 335.45, ALogP 3.59, HBA 4, HBD 1, PSA 37.27, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: GMWKCYBKVPKHAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.53, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: XEZUTDLZTTZCIX-VFXPICLYSA-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  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): CCCCN1C(=O)C(NC(C)=O)c2cc(Cl)ccc21
InChIKey: BRTXEHGVDXTSGV-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 280.76, ALogP 2.66, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1
InChIKey: QLMUPAKZWSTODQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  26062 nM (pChEMBL 4.584000110626221)
Descriptors: MW 405.52, ALogP 3.46, HBA 4, HBD 2, PSA 91.5, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: XCYKRCGVIRXOJY-PGGKNCGUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.27, ALogP 3.12, HBA 4, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): O=C(CSc1ncccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: KQFRZEUMYLHUTF-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 394.48, ALogP 1.23, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): O=C(N1CCCC1)n1ncc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: UKVJRODNCZDEBC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase 2, cytoplasmic (SINGLE PROTEIN), Mus musculus
UniProt: Q8VDG7
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of PAFAH2: Fluorescence-based biochemical gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID492956, AID492969, AID493030]
Measurement: IC50  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 318.38, ALogP 3.68, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): COc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: QGRMJTGMTXKMAF-BUVRLJJBSA-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 355.44, ALogP 5.14, HBA 4, HBD 1, PSA 38.55, QED 0.38
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: ARWFGYWIWIQFCR-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  6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.54, ALogP 2.99, HBA 7, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)nn1C
InChIKey: RKCCYHPULNJLHC-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2720 nM (pChEMBL 5.565000057220459)
Descriptors: MW 381.46, ALogP 3.5, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nn(-c2ccccc2)ccc1=O
InChIKey: JYVXFUXSGWOQRR-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 382.83, ALogP 3.75, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1ccc(F)cc1
InChIKey: WSXUCWDHQOSETM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8151 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.34, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2ccncc2)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: MDWYGHYENAFFQM-UHFFFAOYSA-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  15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 367.43, ALogP 2.25, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: WIPZYBVJUUIOHF-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 402.28, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: DXLHAJDNOGIQCQ-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 412.49, ALogP 1.23, HBA 8, HBD 2, PSA 91.85, QED 0.66
Compound (SMILES): CN(C)CCN1CCN(c2cc(-c3cccc(Cl)c3)nc3ccnn23)CC1
InChIKey: UEHKPDCZINDEQE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.92, ALogP 2.73, HBA 6, HBD 0, PSA 39.91, QED 0.68
Compound (SMILES): COc1ccccc1Cc1c(-c2cccc(Br)c2)nc2ccc(Cl)cn12
InChIKey: ZKHDVNLPXPOHGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.73, ALogP 6.02, HBA 3, HBD 0, PSA 26.53, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(F)cc4)cn23)c1
InChIKey: BHSDSCZAQGHJLV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.5, ALogP 3.67, HBA 5, HBD 2, PSA 78.74, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CCC1
InChIKey: VWMMYGQUFKJTTP-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 422.34, ALogP 5.48, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O[C@H]1C[C@H](c2ccccc2)N(CC2CCCCC2)C[C@@H]1n1cc(C2CC2)nn1
InChIKey: YLXNKTAEJNVBQL-VJBWXMMDSA-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  8280 nM (pChEMBL 5.081999778747559)
Descriptors: MW 380.54, ALogP 4.08, HBA 5, HBD 1, PSA 54.18, QED 0.85
Compound (SMILES): O=C(CCC1CCCC1)NCCCNC(=O)CCC1CCCC1
InChIKey: RAPKZXLPBNNBNG-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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.49, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(Nc1cccc2c(O)nnc(O)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: FFDOVAVXVALKOZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 326.27, ALogP 2.2, HBA 7, HBD 3, PSA 138.48, QED 0.5
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc(=O)c(Cc2ccccc2)c1O
InChIKey: KTEPKVJGXJBPIM-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  5590 nM (pChEMBL 5.252999782562256)
Descriptors: MW 508, ALogP 4.92, HBA 7, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIKey: MZEGQCZARRMPMR-UHFFFAOYSA-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 466.58, ALogP 4.95, HBA 5, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-QGZVFWFLSA-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  3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(SC)n1
InChIKey: MGLWZSOBALDPEK-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 213.31, ALogP 1.46, HBA 6, HBD 2, PSA 62.73, QED 0.72
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O
InChIKey: QYWMDGVCAOOYAT-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 646.13, ALogP 6.12, HBA 6, HBD 1, PSA 86.79, QED 0.28
Compound (SMILES): Nc1ccc(CC2=NCCN2)cc1.O=S(=O)(O)O
InChIKey: RNJJSQJGWKLNSB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 175.23, ALogP 0.81, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCCC1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LLLJWBWGTOOGEM-UHFFFAOYSA-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  3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 455.56, ALogP 3.82, HBA 5, HBD 1, PSA 74.23, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)[nH]n1
InChIKey: IXULXAOKFBHKLS-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  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 409.8, ALogP 4.69, HBA 3, HBD 2, PSA 67.01, QED 0.64
Compound (SMILES): COc1cccc(CNc2nc(NCC3CC3)nc3ccsc23)c1OC
InChIKey: KCLORRYCIDBKPU-UHFFFAOYSA-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  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 370.48, ALogP 4.14, HBA 7, HBD 2, PSA 68.3, QED 0.62
Compound (SMILES): COc1ccc2sc3cccc(NCCN(C)C)c3c(=O)c2c1
InChIKey: LXACNBOGQYSBSG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.44, ALogP 3.4, HBA 5, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIKey: FFZPJGWMWTXJQA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 412.42, ALogP 2.91, HBA 6, HBD 0, PSA 76.13, QED 0.62
Compound (SMILES): c1cnc2ccc(-n3ccnc3)cc2c1
InChIKey: OEYWGIGFOSFDFH-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 = 9576 nM (pChEMBL 5.019999980926514)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): O=c1c2c(F)cccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: IONQKKYVCSQQCK-VAWYXSNFSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2ccccc2n1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: DLDMNWMLAYLBII-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89243 nM (pChEMBL 4.048999786376953)
Descriptors: MW 534.49, ALogP 6.54, HBA 4, HBD 1, PSA 54.46, QED 0.28
Compound (SMILES): O=C(O)C1=CCC=CC1C(=O)O
InChIKey: XRCLQGMSELDJDX-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 168.15, ALogP 0.66, HBA 2, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)S(C)(=O)=O
InChIKey: LFGJXFPUWVSSCO-XGHQBKJUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P55213
Assay: PUBCHEM_BIOASSAY: Apoptosis Measured in Cell-Based System Using Plate Reader - 2061-02_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435007]
Measurement: AC50 = 45970 nM (pChEMBL 4.340000152587891)
Descriptors: MW 510.66, ALogP 2.25, HBA 6, HBD 3, PSA 128.28, QED 0.52