lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: BQNYQKAQOAPYER-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: FXR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.42, ALogP 5.1, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): C=C(C)C(Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OO
InChIKey: AJERVVHSERWGFL-UXBLZVDNSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Binding affinity to SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) assessed as inhibition constant by FRET assay
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 370.4, ALogP 3.98, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC
InChIKey: ZGDFFSNVJPHUFQ-WOJGMQOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.93, ALogP 4.71, HBA 7, HBD 1, PSA 86.22, QED 0.44
Compound (SMILES): Nc1ccccc1/N=c1\ssnc1Cl
InChIKey: QPIGZOLUJQKPPR-FLIBITNWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.74, ALogP 2.67, HBA 5, HBD 1, PSA 51.27, QED 0.62
Compound (SMILES): COc1cccc2sc3cc(NCCCN4CCOCC4)ccc3c(=O)c12
InChIKey: FRTWSGLWRQWCRC-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 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 384.5, ALogP 3.56, HBA 6, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): CCc1ccccc1NC(=O)N1CCc2ccccc2C1
InChIKey: ZXGPWOZBZZJGFF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 320.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 280.37, ALogP 3.84, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: HHGHBIFKWRNLAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.58, ALogP 4.11, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C1c2cccc(Br)c2SCN1c1ccccc1
InChIKey: ULNACOSQVDBHCL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.21, ALogP 4.16, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl
InChIKey: IDUZENNRZGYEBI-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 400.86, ALogP 4, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(COc3ccccc3)[nH]c2n(C)c1=O
InChIKey: QIQXXFPSAXJCFM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29710 nM (pChEMBL 4.53000020980835)
Descriptors: MW 286.29, ALogP 0.54, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CC(C)CN1CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1CCO
InChIKey: OYSLVFNTDRXNFB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  8240 nM (pChEMBL 5.084000110626221)
Descriptors: MW 376.93, ALogP 3.05, HBA 5, HBD 1, PSA 44.53, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1
InChIKey: RQGRQDUTHNCNMQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.5, ALogP 2.69, HBA 6, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: MJQVGEIQBFROAZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 2.76, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)C=Cc2cccs2)sc2c1CCC(C)C2
InChIKey: XEBZISJNRUTMLN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 361.49, ALogP 4.37, HBA 5, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: PTJOVZQFQNDNKR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.4, ALogP 2.44, HBA 8, HBD 2, PSA 136.87, QED 0.42
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIKey: LLVSVPLTBJKUOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.53, ALogP 2.52, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: CKDBNEKVMASYTO-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 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 352.43, ALogP 2.65, HBA 3, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIKey: NVFBPXDALITKAR-FRFRELFKSA-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 667.82, ALogP 6, HBA 5, HBD 4, PSA 120.52, QED 0.07
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)nc1
InChIKey: LBEWEPZNDKOVBC-FLIBITNWSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.74, ALogP 2.79, HBA 5, HBD 0, PSA 38.14, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: HYVZFZNMOJVHFH-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.36, ALogP 4.21, HBA 4, HBD 3, PSA 79.82, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)C1CCCCC1
InChIKey: GKVQDULCRHASKV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.88, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Nc1ccc(-c2cc3ccccc3c(=O)o2)cc1
InChIKey: VSQCACOZTCHNNL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIKey: YNZYISZLKPCFEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.22, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)cc1Cl
InChIKey: UQMNIFWYQXIESR-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  3246.48 nM (pChEMBL 5.488999843597412)
Descriptors: MW 473.34, ALogP 4.99, HBA 5, HBD 2, PSA 101.05, QED 0.43
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: HIGGKLHMWDDGKQ-SSDVNMTOSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 415.43, ALogP 3.26, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): CCC(=NN=C(CC)c1ccccc1O)c1ccccc1O
InChIKey: VPFUDKUZTSIJRY-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  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 296.37, ALogP 4.11, HBA 4, HBD 2, PSA 65.18, QED 0.64
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: AEPSDBGOJTUGQM-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  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 444.51, ALogP 2.13, HBA 6, HBD 2, PSA 128.7, QED 0.49
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: UXDGHRWOHOPKIL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 31910 nM (pChEMBL 4.5)
Descriptors: MW 428.65, ALogP 3.72, HBA 5, HBD 2, PSA 47, QED 0.38
Compound (SMILES): CNc1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: NGLDRQSSOKKORP-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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 233.31, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cccc(Cl)c2)n1
InChIKey: BHSHIVBOWYFBFL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 343.77, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: MDPKOGIGDWVDDL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.8, ALogP 4.59, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CCCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: IWSYFSQPDSQYRH-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 4543.5 nM (pChEMBL 5.340000152587891)
Descriptors: MW 317.77, ALogP 4.24, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)ccc3C)c2=O)cc1
InChIKey: UTDQOOLAZKXLEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIKey: RMAZAQWYUOBNKR-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 348.2, ALogP 3.96, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2ccncn2)c([N+](=O)[O-])c1
InChIKey: DLXRYNHQBUMSAE-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 279.24, ALogP 1.84, HBA 8, HBD 0, PSA 124.95, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: MNZPHZWBCGOICS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  3206 nM (pChEMBL 5.49399995803833)
Descriptors: MW 555.58, ALogP 1.63, HBA 11, HBD 4, PSA 163.06, QED 0.34
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1cccc(Cl)c1
InChIKey: GGXKLNSXPSGXJU-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 0.5 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccccc1
InChIKey: ILQYMJFEPKVMHE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 530.49, ALogP 4.18, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: BADJSIINBZIQES-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CSC(=S)NN=C(C)c1cccc(C)n1
InChIKey: FBWSJSWNFLLJJB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 15629 nM (pChEMBL 4.809999942779541)
Descriptors: MW 239.37, ALogP 2.35, HBA 4, HBD 1, PSA 37.28, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)c1
InChIKey: VZAJLTZOCIKTPY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 365.35, ALogP 1.37, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): CC1CCN(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)CC1
InChIKey: NPQYEFLERKBEHZ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.45, ALogP 4.24, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCCC3C)c2)cc1
InChIKey: NBBTUFWRTVPQIF-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  4791.38 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.54, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccc(Br)c(Cl)c1
InChIKey: KVELEOAYXWGCEU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.56, ALogP 4.26, HBA 4, HBD 2, PSA 73.63, QED 0.81
Compound (SMILES): COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC
InChIKey: LARINEIHABWTII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.44, ALogP 2.8, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(F)cc3C)c2=O)cc1
InChIKey: KJHQVBSAZUFFEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 344.77, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(OC)cc3)C(C)C)cc2)cc1
InChIKey: CNLWMMOBWSGDKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 523.7, ALogP 4.38, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: UBGXIKBNNGXOQF-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): Cc1cccc(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: BLCBBURNVYYFIT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8038 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.83, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2C(F)(F)F)c2ccccc21
InChIKey: KGQXECNQGGRJTR-ULJHMMPZSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 361.37, ALogP 4.67, HBA 3, HBD 1, PSA 44.7, QED 0.79
Compound (SMILES): Cc1cccc(NC(S)=NCC(c2cccnc2)N(C)C)c1
InChIKey: FAEPGMOWWWEYCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 314.46, ALogP 3.39, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Br)cc1
InChIKey: PRTGFMUUDUTUHI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.26, ALogP 4.34, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-QFIPXVFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: IYBRCGXZUKLGEA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 3042.67 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.75, ALogP 3.85, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: OPFYYBPDXYDJHK-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  8427.9 nM (pChEMBL 5.073999881744385)
Descriptors: MW 415.56, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(C)cc3)C(C)C)cc2)cc1
InChIKey: VJOPUQOTUQKRCW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 507.7, ALogP 4.68, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): COc1ccccc1Nc1cc2cc(Br)ccc2c(O)n1
InChIKey: BRQGBZKOHQRHQP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.2, ALogP 4.46, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3o1)CCN(C(C)C)C2
InChIKey: RGLVQNVGGWMTAJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.46, ALogP 4.28, HBA 5, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: SLYDUSXXBLEENW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 535.75, ALogP 5.49, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: JMTRJHKADJCSNO-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 4.2, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: REBWGBABQKOFTB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  15700 nM (pChEMBL 4.803999900817871)
Descriptors: MW 389.41, ALogP 3.38, HBA 6, HBD 0, PSA 93.46, QED 0.58
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: TZKPJHBKQZQBFF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 2.23, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2cc1OC
InChIKey: GPEUBQWVLAIIPZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.31, ALogP 4.29, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: PEWZUNFVVGLBBX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 344.21, ALogP 3.1, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: WHSSCNZRIKSNFR-MFEFFIJZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 491.61, ALogP 1.86, HBA 7, HBD 3, PSA 117.2, QED 0.52
Compound (SMILES): CC(C=Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QJPWWLHVQGVEDY-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  6230 nM (pChEMBL 5.205999851226807)
Descriptors: MW 345.38, ALogP 2.96, HBA 5, HBD 1, PSA 101.67, QED 0.49
Compound (SMILES): CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1
InChIKey: HSLAECVGQBWLSE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 348.42, ALogP 4.17, HBA 5, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NC1CCCC1
InChIKey: IEDWFGBKEBKYMW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.57, ALogP 2.45, HBA 6, HBD 2, PSA 102.2, QED 0.57
Compound (SMILES): Cc1ccc(C(C)C(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: YAFPZDPJHSGEQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.47, ALogP 3.78, HBA 5, HBD 0, PSA 68.34, QED 0.68
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZAXFBRCGTIOXNV-FTLLDANJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  4250 nM (pChEMBL 5.372000217437744)
Descriptors: MW 747.85, ALogP 5.36, HBA 8, HBD 2, PSA 150.56, QED 0.19
Compound (SMILES): Nc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O
InChIKey: CCEGIXWXBRNFOS-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 257.68, ALogP 2.7, HBA 3, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): Clc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1
InChIKey: DWCXTNKOXZTRFK-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 = 44420 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.2, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): O=C(O)COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: WEBGXDLTJWHSSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.74, ALogP 2.82, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)no1
InChIKey: FMXKABDOJZOYKY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.39, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): CCOc1ccc(CC(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: PAOKFWIGURVSMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)C1CCCC1
InChIKey: WZJFJXUSIWCCRF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.15, ALogP 3.58, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)cc2)ccc1O
InChIKey: IXTVVFQCVQCKAQ-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 99500 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): CCN1CCN(C(=S)c2ccc(O)c(OC)c2)CC1
InChIKey: SGSAAABEQAPDHG-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.39, ALogP 1.71, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIKey: SONHVPLGNLUBDM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.89, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: SDBOHTUSWHIFDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.57, ALogP 4.41, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): CC1CN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC(C)O1
InChIKey: LOOLKABXCMMKJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 336.86, ALogP 3.05, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N=Nc3ccc(N)nc3N)cc2)s1
InChIKey: VCDGNEYCVAHPRG-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 = 11539 nM (pChEMBL 4.940000057220459)
Descriptors: MW 390.45, ALogP 2.62, HBA 10, HBD 3, PSA 161.6, QED 0.56
Compound (SMILES): CCCCOc1ccc(N2C(=O)C(C)CNC2=S)cc1
InChIKey: ZMUCJPMGIGZXTN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 292.4, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCCN(C)C)cccc3c3ccccc23)cc1.Cl
InChIKey: BGQDPVUXPXHTOV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91189 nM (pChEMBL 4.039999961853027)
Descriptors: MW 399.49, ALogP 4.36, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)ccc1Cl
InChIKey: QOKCJVIMDZJKFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.87, ALogP 5.95, HBA 6, HBD 0, PSA 56.74, QED 0.34