lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(Cc1cc(O)nc2ccccc12)c1cccc(C)c1
InChIKey: FXPLLSCGFSLNKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.8, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): NC1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: YUZPBTZDKHZAQZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.07, ALogP 1.63, HBA 3, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): CC1CC(C)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)C1
InChIKey: DWQKJGDBLSEEBL-HWKANZROSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11911 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.38, ALogP 3.17, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)c(C)c1
InChIKey: IPZUHYXCVPMHRF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 2.4, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): Cc1nn(-c2nnc(NCc3ccccc3)nn2)c(C)c1Br
InChIKey: JNLZCWHGFZEMCI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.22, ALogP 2.44, HBA 7, HBD 1, PSA 81.41, QED 0.77
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: DRNKTKCWLSOZSI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.37, ALogP 4.37, HBA 6, HBD 2, PSA 75.36, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Br)o1
InChIKey: BGXYLYUFBUOJQB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.26, ALogP 4.97, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIKey: TXGRISIEDLFKEV-SOFGYWHQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: CKRIVDIJIWXCAG-MDWZMJQESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 36810 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.33, ALogP 2.16, HBA 6, HBD 2, PSA 122.01, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(Cl)cc32)cc1OC
InChIKey: LSBCEEKEAKFYQE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.94, ALogP 2.83, HBA 8, HBD 1, PSA 104.7, QED 0.38
Compound (SMILES): CC1OC(Nc2cccc3ccccc23)C(O)C(O)C1O
InChIKey: RENWKKKXUKFSRO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.33, ALogP 1.08, HBA 5, HBD 4, PSA 81.95, QED 0.66
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc4c(c2)OCO4)N3)C1
InChIKey: FIQIMEVUXZWGKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.41, ALogP 2.32, HBA 6, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): Cc1ccc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: XYHDOOKVEKKVFS-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 = 51150 nM (pChEMBL 4.289999961853027)
Descriptors: MW 244.29, ALogP 4.36, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: HNXVNLIYTRBZOT-BMHONFFRSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 2.92, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: SCRUHEWNSQQOJS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.88, ALogP 4.74, HBA 4, HBD 2, PSA 67.16, QED 0.64
Compound (SMILES): Clc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: AAXJMUFDZSTZSG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.82, ALogP 4.02, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-n2ccnc2)cc1)C(=O)OCC
InChIKey: COWHYAVISGJLBW-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 = 9384 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.34, ALogP 2.38, HBA 6, HBD 0, PSA 70.42, QED 0.35
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)/C(=C/c2ccccc2)S3)CC1
InChIKey: HUPYQMLQKXCLRB-BRPDVVIDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCC1CCN(c2ccc(OC)cc2)C1
InChIKey: MVYVMRUQTOULGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.56, ALogP 4.6, HBA 3, HBD 2, PSA 36.86, QED 0.43
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1
InChIKey: SJMRASAWQHHYQG-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  4408 nM (pChEMBL 5.355999946594238)
Descriptors: MW 383.43, ALogP 4.36, HBA 8, HBD 0, PSA 87.2, QED 0.35
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCCC2
InChIKey: QOKXCAGORAZEFG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.52, ALogP 3.45, HBA 8, HBD 2, PSA 134.59, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: VBSAWBHQPLRZNO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.48, ALogP 3.2, HBA 8, HBD 2, PSA 125.21, QED 0.44
Compound (SMILES): CCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C
InChIKey: JZZHCEZHFTYGOK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.61, ALogP 5.24, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: ZZTDSCSXJXTROK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29520 nM (pChEMBL 4.53000020980835)
Descriptors: MW 353.29, ALogP 2.14, HBA 6, HBD 2, PSA 127.64, QED 0.38
Compound (SMILES): CC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1
InChIKey: AUNNRIKJKOIERR-CSKARUKUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 3.54, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1
InChIKey: RPXUXCFXWGEKGU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 333.44, ALogP 4.93, HBA 4, HBD 3, PSA 47.53, QED 0.63
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(-c3ccccc3)nn2c1O
InChIKey: MDQIMUXOLCEQCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 4.18, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): Fc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: ZORHVSCAWODFPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.41, ALogP 4.86, HBA 4, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O
InChIKey: RMXWBTFGOFPWHN-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83283 nM (pChEMBL 4.078999996185303)
Descriptors: MW 301.3, ALogP 2.3, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIKey: JVLGQDDHLXXDIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.54, ALogP 4.88, HBA 6, HBD 0, PSA 59.98, QED 0.57
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: UISFLEPIOGYTGN-GZTJUZNOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1
InChIKey: BYCCRRYFVLGIEA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3880 nM (pChEMBL 5.410999774932861)
Descriptors: MW 356.78, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: HRJKNBRTNNTRFW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.54, ALogP 3.97, HBA 9, HBD 1, PSA 97.19, QED 0.24
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CC(C)CC3
InChIKey: RKJUJGZLUDCPCA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.54, ALogP 3.36, HBA 6, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PZFCBPRXZOFTPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.56, ALogP 2.27, HBA 9, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OCC)c1
InChIKey: MBMWWIDEFTXBEE-UYRXBGFRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.3, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc(Br)cn2)c1O
InChIKey: MBFLQGFNMKURDL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 309.16, ALogP 3.17, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: SRPOXSMTEGAKDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.38, ALogP 3.36, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1
InChIKey: BDTBSNUVBUAJOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.53, ALogP 4.45, HBA 7, HBD 0, PSA 84.66, QED 0.47
Compound (SMILES): O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1
InChIKey: OCYYWNJKCVDEGT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.55, ALogP 3.66, HBA 8, HBD 0, PSA 77.57, QED 0.34
Compound (SMILES): O=C1C(c2ccnc3ccccc23)=C(O)c2ccccc21
InChIKey: OTBKGFWRIQFFOD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.29, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1nn2cc(-c3ccccc3)nc2s1
InChIKey: NUMSBSZXHFWUTI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 215.28, ALogP 2.77, HBA 4, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: ACKCEYIVRXUHDK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 391.25, ALogP 4.82, HBA 4, HBD 4, PSA 93, QED 0.29
Compound (SMILES): CCN=c1ccccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: RCCOZGPWENYAKD-VQHVLOKHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.35, ALogP 2.94, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1
InChIKey: JTFVGFOUDFSZFO-NYYWCZLTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.94, ALogP 5.1, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): CSc1ccc(CNc2ccc(C)c(C)c2)cc1
InChIKey: ZRZGBCNLVPZNKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.4, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: FFVKOMHSNKRTBY-JBASAIQMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 558.72, ALogP 5.26, HBA 5, HBD 1, PSA 55.89, QED 0.29
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: GXXHYOHYGSDGIM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 22351 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.57, ALogP 4.21, HBA 4, HBD 2, PSA 71, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: OCUQLQJBENUXHZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 5.09, HBA 5, HBD 1, PSA 61.72, QED 0.49
Compound (SMILES): CC(C)Sc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: QDFZJCZDWXUAOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.55, ALogP 5.25, HBA 7, HBD 1, PSA 60.18, QED 0.48
Compound (SMILES): CC1CCCCN1Cc1c(O)ccc2c(O)c(-c3nc4ccccc4s3)c(=N)oc12
InChIKey: FJXFMZQRQJNTQF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.52, ALogP 4.97, HBA 7, HBD 3, PSA 93.58, QED 0.43
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12
InChIKey: CKYCEFTUODMZKE-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 resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 430.84, ALogP 4.39, HBA 6, HBD 1, PSA 95.2, QED 0.58
Compound (SMILES): CCn1cc(C(=O)NC2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: SWYONAXPULVWFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.61, ALogP 3.5, HBA 5, HBD 1, PSA 88.48, QED 0.74
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)Nc3cccc4ccccc34)cc12
InChIKey: MWYRGSGWTGXQSM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.42, ALogP 5.2, HBA 2, HBD 1, PSA 34.03, QED 0.54
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CCC3)c(OC)cc1Cl
InChIKey: WCJZAHCKVCPTMF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.75, ALogP 3.09, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3ccccc3)n2)C1=O
InChIKey: ORXCHNBCYVEORW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.29, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: RZXFEJQTFGXPQQ-UZLDWMDBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.53, ALogP 3.87, HBA 7, HBD 0, PSA 76.15, QED 0.41
Compound (SMILES): CC(=O)O.Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccs3)sc2c1
InChIKey: GSEHIMJOJIEQQY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 472.55, ALogP 6.2, HBA 7, HBD 1, PSA 83.64, QED 0.32
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(Cl)cc1
InChIKey: PBBZQGGDDNSZDP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.22, ALogP 4.42, HBA 2, HBD 0, PSA 22, QED 0.59
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1
InChIKey: CRTNJAQTUJOJKC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.49, ALogP 2.9, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N)cc2)sc1N
InChIKey: MGLXNYVBNHHXRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.33, ALogP 2.76, HBA 5, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(CSc3ccccn3)c1)C(C#N)=C(N)O2.CCO
InChIKey: HVDMQVSAFALNPL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21490 nM (pChEMBL 4.670000076293945)
Descriptors: MW 433.54, ALogP 4.28, HBA 7, HBD 2, PSA 109.84, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: BJGSHJCBKOQDNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.85, ALogP 4.13, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SLWUMZKNTLKMGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.86, ALogP 4.06, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1cccc(C(F)(F)F)c1)CS2
InChIKey: RWPBRNPGEQOCMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.47, ALogP 5, HBA 5, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1
InChIKey: OBDULIDEUMLMLL-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 526.6, ALogP 6.7, HBA 8, HBD 3, PSA 98.27, QED 0.23
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-JQIJEIRASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC
InChIKey: NZNDHONHDGUXHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.48, ALogP 4.91, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIKey: LTPKGLBZIVLTAJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 270.31, ALogP 3.24, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): Cc1noc2ncnc(Sc3ccc(Br)cc3)c12
InChIKey: ARAJFNNRUIILLN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2641 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.19, ALogP 3.84, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): Oc1ccc(-c2cnns2)c(O)c1
InChIKey: YVEJPRUKFCGORH-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45530 nM (pChEMBL 4.340000152587891)
Descriptors: MW 194.22, ALogP 1.62, HBA 5, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: YKGGGYUVBCQVPI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.47, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): [O-][n+]1onc2c3c4c(n(O)c3ccc21)CCCC4
InChIKey: IAQHHOVURYLXBB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.24, ALogP 1.53, HBA 5, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: XSTUNGJHZPJANP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.22, ALogP 2.79, HBA 6, HBD 0, PSA 69.63, QED 0.68
Compound (SMILES): Cc1cc(C)c(C)c(N=Nc2nc3ccccc3n2C)c1C
InChIKey: IIHHVYXVCPEGMQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.39, ALogP 5.22, HBA 4, HBD 0, PSA 42.54, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIKey: SHLFWTNBPXYVCC-IBGZPJMESA-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  1120 nM (pChEMBL 5.951000213623047)
Descriptors: MW 529.64, ALogP 4.11, HBA 7, HBD 4, PSA 151.51, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1
InChIKey: GBBPNMGSLZKXTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.51, ALogP 6.08, HBA 6, HBD 3, PSA 116.28, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIKey: HPCREPBRUGYTBI-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.52, ALogP 2.94, HBA 8, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: QAJXQSRJVKJEJA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.39, ALogP 4.76, HBA 5, HBD 2, PSA 68.82, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1
InChIKey: KHLQGTBTBLCMGX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 379.51, ALogP 5.15, HBA 6, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1
InChIKey: VEJIFBFPDYXOTF-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6520 nM (pChEMBL 5.185999870300293)
Descriptors: MW 244.25, ALogP 2.59, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): O=C(O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JJGPEMVLUHQHIV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: VPEXBQDMDLLQHD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.56, ALogP 2.42, HBA 5, HBD 2, PSA 105.23, QED 0.71
Compound (SMILES): CCOc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1
InChIKey: LZCUZWNNFPAJLV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.37, ALogP 3.13, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): c1c2c(cc3sc(N4CCCCC4)nc13)OCCO2
InChIKey: WKJKDHHHALERFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.36, ALogP 3.06, HBA 5, HBD 0, PSA 34.59, QED 0.8
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1
InChIKey: SUBNKBCWUDDWHQ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.39, ALogP 2.2, HBA 7, HBD 2, PSA 107.89, QED 0.48
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OCC)cc32)cc1
InChIKey: XBSITUDHRGZYHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.5, ALogP 5.17, HBA 6, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: RYBBZFHEKOTILB-GDNBJRDFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.47, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.59
Compound (SMILES): CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC
InChIKey: RFEIWHMQKOIPCS-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  6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.48, ALogP 5.2, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1C
InChIKey: IIMLHAKOIXMBJI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.56