lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21
InChIKey: LYODKLXRHMPVAS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.46, ALogP 4.04, HBA 7, HBD 0, PSA 75.6, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)O)cc2)c1
InChIKey: MQUZEFHEOKHZSR-GDNBJRDFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.32, ALogP 3.24, HBA 3, HBD 2, PSA 90.19, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)cc1OC
InChIKey: LYNJPSDVQUXJNA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.53, ALogP 3.18, HBA 7, HBD 1, PSA 87.38, QED 0.44
Compound (SMILES): CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIKey: CIWBQSYVNNPZIQ-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 504.6, ALogP 3.82, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1
InChIKey: SZEYAMCJTJMLTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.4, ALogP 3.05, HBA 6, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1
InChIKey: MMCQUALYZOZDBO-INIZCTEOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.48, ALogP 2.47, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2cccc3nonc23)C1
InChIKey: HYPWPIADLHLKDE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 400.5, ALogP 2.55, HBA 6, HBD 1, PSA 88.33, QED 0.66
Compound (SMILES): CC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1
InChIKey: XQQOOTQGWLYPAW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.34, ALogP 3, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2C1c1cccnc1
InChIKey: ZXWPSQHMWUTNIF-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 417.47, ALogP 2.66, HBA 7, HBD 1, PSA 96.44, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)c1
InChIKey: GAWRFVHVQPEOTM-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 3.01, HBA 8, HBD 1, PSA 67.63, QED 0.71
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)cc1
InChIKey: KOPMVVCABYQIGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.25, ALogP 3.41, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIKey: IJLQQEVCWGBPSG-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 344.44, ALogP 1.52, HBA 5, HBD 1, PSA 69.3, QED 0.67
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIKey: JNSQKOWTDKNPMY-QINSGFPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.59, ALogP 3.1, HBA 6, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1O
InChIKey: UXAIMDJGWGDSRY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 1.15, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): C=CCn1c(S)nnc1CSc1ccc(C)cc1
InChIKey: BJGFRVPLSOJZEK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.42, ALogP 3.35, HBA 5, HBD 1, PSA 30.71, QED 0.52
Compound (SMILES): CC(C)N(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WRXRNPUCCPZFQH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.4, ALogP 0.24, HBA 9, HBD 0, PSA 90.64, QED 0.57
Compound (SMILES): COc1ccc(NC(S)=NN2C(C)CCCC2C)cc1
InChIKey: ONHCMFCIWAEVCM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.44, ALogP 3.57, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccncc1
InChIKey: QXVSZZRIGDEOOB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: VOHSKLTZANOZLY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.82, ALogP 5.11, HBA 5, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): CC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1nc(-c2ccccc2)cs1
InChIKey: BHRYSQZNDQWDQZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.42, ALogP 2.86, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): CC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1
InChIKey: XSPPHUABMMXWPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.24, ALogP 4.15, HBA 6, HBD 1, PSA 81.42, QED 0.65
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NCc2ccccc2)cs1
InChIKey: SPDCQEIQMVGRPD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.45, ALogP 3.03, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DLNFULDYYCHPKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 2.34, HBA 5, HBD 1, PSA 90.7, QED 0.59
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SPKTYROISMAOCH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1
InChIKey: QBGVPYUGNGPTQZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.51, ALogP 3.45, HBA 7, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC
InChIKey: RSTPUMSZYMPYCJ-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 349.39, ALogP 3.89, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): O=C(Cn1cn[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: SAJPULNKRMQMHD-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.23, ALogP 3.15, HBA 6, HBD 0, PSA 98.98, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: JHDIOWVNTFKWPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 4.26, HBA 5, HBD 0, PSA 76.3, QED 0.62
Compound (SMILES): CSc1ncccc1C(=O)NCCc1ccc(Cl)cc1
InChIKey: TVYFMVIQPQWQOZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.82, ALogP 3.43, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: FRYPONBSMRNSKF-SNAWJCMRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: OONCESPGNPGZJS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.52, ALogP 1.14, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1)c1ccccc1F
InChIKey: RYQJQZYCWBTKKF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.41, ALogP 1.59, HBA 7, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: OZFRBDYYNVYSBY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.94, ALogP 3.46, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1cc(CCCN2C(S)=NC[C@@H]2Cc2ccccc2)cc(OC)c1OC
InChIKey: FUWNZQHVQHJGKG-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.54, ALogP 3.86, HBA 5, HBD 1, PSA 43.29, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: LWMGKFARXOYPGR-ONEGZZNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.64, ALogP 1.62, HBA 3, HBD 3, PSA 103.7, QED 0.72
Compound (SMILES): O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HVBTZDOCHOTHDH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.36, ALogP 3.73, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CC(=O)Nc1nonc1-c1ccccc1
InChIKey: SKXMBHAZGWCGGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.2, ALogP 1.69, HBA 4, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): COc1cccc(/C=C/c2nc(O)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: ULTRGZWWFOUMRD-ZHACJKMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 3.7, HBA 6, HBD 1, PSA 73.06, QED 0.61
Compound (SMILES): COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccc(Br)cc3c2=O)cc1
InChIKey: OZTATCINDOFNLR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 589.51, ALogP 2.97, HBA 8, HBD 2, PSA 111.55, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccccc1
InChIKey: ZJOHXXAFCSCQRU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.32, ALogP 3.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1
InChIKey: UBACLDOMLDNRFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 2.27, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccccc1
InChIKey: SBZUPWOCVDOWPP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.3, ALogP 3.34, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): CC1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIKey: IRYDABWQNYLSGI-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.39, ALogP 3.63, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccnc3)C2=O)cc1
InChIKey: DYCNETFBXMYCAD-WJDWOHSUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.52, ALogP 2.44, HBA 6, HBD 2, PSA 91.4, QED 0.43
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O
InChIKey: CAWIUJLJCIJYAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C
InChIKey: ZNMKSGIVCSDKRG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.42, ALogP 2.7, HBA 6, HBD 0, PSA 64.97, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1
InChIKey: UQWPUEVHPJDKEJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.45, ALogP 2.49, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCc1ccc(OC(=O)c2ccn(CC)n2)cc1
InChIKey: GIRBITWNUIONTP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.68, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1
InChIKey: BYYVYSBXXMEQDK-RGEXLXHISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.43, ALogP 2.46, HBA 6, HBD 2, PSA 98.39, QED 0.43
Compound (SMILES): C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1
InChIKey: MLHFMSYXQYSLDS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.26, ALogP 1.15, HBA 7, HBD 0, PSA 108.63, QED 0.25
Compound (SMILES): CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: TWBOIEJZLRDSDV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.64, ALogP 3.64, HBA 8, HBD 2, PSA 88.55, QED 0.43
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: LOEOQRCXTTWFGW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.14, HBA 6, HBD 1, PSA 101.62, QED 0.56
Compound (SMILES): COCCCN=C(S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: USXULQFZBJCRHV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.54, ALogP 3.39, HBA 5, HBD 1, PSA 40.96, QED 0.35
Compound (SMILES): Cc1cccc(OP(=O)(Oc2cccc(C)c2)OC(c2ccccc2)C(F)(F)F)c1
InChIKey: BUHMPMCPHRPNBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.37, ALogP 7.19, HBA 4, HBD 0, PSA 44.76, QED 0.37
Compound (SMILES): N#C/C(C(=O)NCCc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: QPMOBQRBOZBIKO-VZCXRCSSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.5, ALogP 3.53, HBA 5, HBD 2, PSA 94.35, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIKey: CLDXLRRETAFXDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.36, ALogP 3.14, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VIYLMQDAPVRMRG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.95, ALogP 5.93, HBA 4, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): CC(C)N(CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1
InChIKey: IWZXFHQRQACHQV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.61, ALogP 3.4, HBA 6, HBD 1, PSA 84.3, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nnc(S)n1Cc1ccco1
InChIKey: QXSDNFDKXSETTF-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 = 4753 nM (pChEMBL 5.320000171661377)
Descriptors: MW 273.32, ALogP 2.58, HBA 6, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2ccccc2n1
InChIKey: DXRBOJFUNWOHCE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 264.29, ALogP 1.95, HBA 4, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(Br)o2)cc1C
InChIKey: JHPZFNSQFYWHNU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.17, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1
InChIKey: CFZVWVAFEGLKOB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2n1
InChIKey: YIGHSKMMVNVMDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.46, ALogP 3.19, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
InChIKey: ZBFQWDHRWPXTRT-UHFFFAOYSA-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 332.4, ALogP 3.56, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): COc1ccccc1CCNC(=O)c1ccc2[nH]cnc2c1
InChIKey: VIAZVBQHRLJXRQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.34, ALogP 2.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cncc(Br)c1
InChIKey: DJUZSLUQWIGRGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.32, ALogP 2.81, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): c1ccc(-c2cc(-c3nnco3)c3ccccc3n2)nc1
InChIKey: CLYWTEGKWIUWFK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.28, ALogP 3.35, HBA 5, HBD 0, PSA 64.7, QED 0.56
Compound (SMILES): CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: VRWBZUHLJYIULO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.4, ALogP 1.52, HBA 8, HBD 1, PSA 108.75, QED 0.64
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1
InChIKey: OBHJZNFONSLIFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.36, ALogP 1.77, HBA 8, HBD 1, PSA 98.21, QED 0.73
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCC(OC)OC)sc2c2ccccc21
InChIKey: AAOLKAAARKDUMQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.44, ALogP 2.58, HBA 6, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O
InChIKey: ZUTOVWCJVVTINJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.31, ALogP 2.05, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): O=C(O)CSc1nnc(-c2ccncc2)n1C1CCCCC1
InChIKey: GKCMCMXGGIYYFI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.4, ALogP 3.02, HBA 6, HBD 1, PSA 80.9, QED 0.85
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1F
InChIKey: IMPPNVOUPGNEAN-UHFFFAOYSA-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 297.29, ALogP 2.23, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)cc1C
InChIKey: FJFRNNAMVQHDJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 3.56, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): Nc1ccc(SCc2cccnc2)cc1
InChIKey: MMBPOQASTKXFCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.31, ALogP 2.96, HBA 3, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: ZFUSJNZPDOANGH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.58, ALogP 4.29, HBA 6, HBD 2, PSA 78.03, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3[nH]2)o1
InChIKey: GDZNNEUTRKXOIN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.34, ALogP 3.93, HBA 4, HBD 1, PSA 79.2, QED 0.56
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIKey: LTLJSCLASHJQEJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.22, ALogP 2.67, HBA 4, HBD 3, PSA 91.32, QED 0.71
Compound (SMILES): CC(C)C1N(C(=N)S)N=CC1(C)C
InChIKey: ACLXSFDBMAOJCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 199.32, ALogP 2.2, HBA 2, HBD 2, PSA 39.45, QED 0.38
Compound (SMILES): COCCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: MULZMAAEXYKMCM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.51, ALogP 2.81, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): COC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1
InChIKey: ATFYGPORNCPDNP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.72, ALogP 1.1, HBA 6, HBD 1, PSA 81.34, QED 0.64
Compound (SMILES): O=C(CCC1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: HPDSHQFWGQFCTE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 2.53, HBA 3, HBD 0, PSA 53.76, QED 0.86
Compound (SMILES): COC(Cn1c2c(c3cc(C)ccc31)CCCC2NCc1ccccc1)OC.CS(=O)(=O)O
InChIKey: YFGHLYUEGXSKJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.52, ALogP 4.74, HBA 4, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): O=C(O)/C=C/c1cnn(-c2ccccc2)c1
InChIKey: KCURVTCIOHHDNT-VOTSOKGWSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 214.22, ALogP 1.97, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PANVKJKOGRXAOX-CMDGGOBGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 2.28, HBA 3, HBD 0, PSA 53.76, QED 0.82
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1
InChIKey: BMLBNEIPBWFPTD-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: YUBWCSIZRFPAHI-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.45, ALogP 2.27, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)c1ccco1
InChIKey: FMBKGJGKULODJJ-HOCLYGCPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.39, ALogP 3.45, HBA 4, HBD 2, PSA 71.7, QED 0.89
Compound (SMILES): Cc1cccc(-n2nc3c4c(ccc3c2O)C(=O)c2ccccc2C4=O)c1
InChIKey: WPZXWOYUXOWULI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.37, ALogP 3.81, HBA 5, HBD 1, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccc(-n2c(SC)nc3ccccc3c2=O)cc1
InChIKey: MWPQQHBDGKZIHO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 3.12, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): Cc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C
InChIKey: ZRDIMGZPSNNFQF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 413.95, ALogP 4.46, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): COc1cc(C(=O)NNc2nc3cc4c(cc3s2)OCO4)cc(OC)c1OC
InChIKey: ZYHRZFGKGMNSFL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.42, ALogP 2.81, HBA 9, HBD 2, PSA 100.17, QED 0.61
Compound (SMILES): Cc1c(-c2ccc(Br)cc2)[n+]([O-])c2c([n+]1[O-])CCCC2
InChIKey: UQOZASVDWQOYGF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.2, ALogP 2.57, HBA 2, HBD 0, PSA 53.88, QED 0.59