lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(=O)N(OCc2ccccc2)C(C)(C)C(=O)N1OCc1ccccc1
InChIKey: BSFHQGIJYKAEOB-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 382.46, ALogP 3.48, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIKey: KNBIHKVMWJXGCZ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.81, ALogP 3.02, HBA 5, HBD 2, PSA 109.77, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: XBROCKGLAZJKJG-ZHACJKMWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(OC)cc3)CC2)nc1=S
InChIKey: IYFHFGJAKKCNCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.52, ALogP 3.48, HBA 7, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c32)c1C
InChIKey: HVOOGRPYRLXYIR-HNNXBMFYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 69272 nM (pChEMBL 4.159999847412109)
Descriptors: MW 457.48, ALogP 2.33, HBA 6, HBD 4, PSA 164.87, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)c([N+](=O)[O-])c1
InChIKey: KXXNIZRBKQOOIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.84, ALogP 2.99, HBA 7, HBD 2, PSA 111.32, QED 0.44
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccc(C)o2)no1
InChIKey: IMKDCLGUIRBNHI-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 372.45, ALogP 4.15, HBA 6, HBD 0, PSA 68.71, QED 0.58
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccccc1C(F)(F)F
InChIKey: DGXWEWDXKSUMLN-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 349.27, ALogP 3.37, HBA 5, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1C
InChIKey: OWNDFSOAXJIKNL-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 422.48, ALogP 4.3, HBA 6, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)cc1
InChIKey: IYOXIZMQLSXVRY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 3.28, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(OC(F)F)cc1
InChIKey: QTCHAYDVPWOTSU-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 337.28, ALogP 2.79, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)NCCCC(=O)OCC)nc2scc(-c3ccco3)c2c1=O
InChIKey: LOICAWNMFDSSDL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.57, ALogP 3.46, HBA 9, HBD 1, PSA 103.43, QED 0.15
Compound (SMILES): Cc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C
InChIKey: TWJJPBFYYVILIO-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.41, ALogP 3.96, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1
InChIKey: KCMXACXDEVCGPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.34, ALogP 3.85, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccccc3C)ccc21
InChIKey: UFMQGXTXNZPGHA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.47, ALogP 4.92, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3cc(C)on3)c3ccccc3C2=O)c(C)c1
InChIKey: CBEJLLRBYZTXAM-PDGQHHTCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.24, HBA 5, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1.Cl
InChIKey: CCJBLQRFHCOPED-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 292.34, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cn1cc(C(=O)NCc2ccccc2F)cn1
InChIKey: RHGVMKXGKTXKNM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.25, ALogP 1.49, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)o1
InChIKey: XQKWGXFGUCASKY-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 288.33, ALogP 3.23, HBA 5, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1NCc1ccccc1
InChIKey: JKNBGXDVTOJVEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.92, ALogP 3.87, HBA 7, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): O=C(c1noc2c1CCc1ccccc1-2)N1CCCc2ccccc21
InChIKey: LGFUURIRYOCCRM-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 330.39, ALogP 4.03, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCC1
InChIKey: SXUBWFDEWVKMSO-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 307.35, ALogP 2.59, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(NC1CC2CCC(C1)N2C(=O)NCc1ccccc1)C1CC1
InChIKey: LJFULHZCJBXOEF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.43, ALogP 2.42, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCc2cc(C(C)=O)ccc2OC)cc1
InChIKey: CZYYGZLJWZYNMG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.42, ALogP 2.77, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): COC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1
InChIKey: ISBSTOOREWIMFJ-YFHOEESVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 2.81, HBA 6, HBD 0, PSA 55.73, QED 0.62
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(S)=N2)cc1
InChIKey: UPNVCLGZCSJWTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 3.68, HBA 5, HBD 2, PSA 52.08, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)o1
InChIKey: XNJVVZHHXRRLAT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.28, ALogP 1.4, HBA 9, HBD 0, PSA 109.34, QED 0.65
Compound (SMILES): COc1ccc(C(N)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XWBMYSLAWCIYBM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 354.41, ALogP 3.32, HBA 6, HBD 1, PSA 75.83, QED 0.73
Compound (SMILES): C#CCn1cc(/C=C2\NC(=O)NC2=O)c2ccccc21
InChIKey: ABWWVCOQLCWCIQ-WQLSENKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.27, ALogP 1.45, HBA 3, HBD 2, PSA 63.13, QED 0.49
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: DABXILQPUNXIPA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.36, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)noc1N
InChIKey: YQXLNBUELUXLNO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 203.18, ALogP 1.93, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIKey: QWPKOFHFHLFOCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.37, ALogP 3.23, HBA 4, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): CN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl
InChIKey: HPKDZBFZBRVQLR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 384.56, ALogP 3.14, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: LGMULVZWLGRMPF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.52, ALogP 3.27, HBA 5, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1S(N)(=O)=O
InChIKey: NOTJXHQOOIVICN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.42, ALogP 1.1, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NBWMKXPHKQEXGM-QFIPXVFZSA-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 494.01, ALogP 2.53, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIKey: QQGJATXDHYYTKK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.46, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(Br)cc1
InChIKey: FHADRNTXFVENET-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.28, ALogP 4.48, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: MOKVTKRDFRFAKU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.42, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: ZVFBLGBDGQPBLB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.39, ALogP 3.8, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CN(Cc1ccno1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
InChIKey: QDAFGIJCGDKVDF-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 432.52, ALogP 2.66, HBA 5, HBD 1, PSA 78.68, QED 0.59
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: SWYBCDWOHYZYQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.47, ALogP 5.21, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)no2)cn1
InChIKey: FBYHMGHQDAMWBQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.35, ALogP 3.79, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): Clc1ccccc1SCc1nc2ccccc2[nH]1
InChIKey: DTMQMEOJFOYGJG-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 274.78, ALogP 4.51, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCCC3=C2SCCS2)cc1
InChIKey: PXWKXGGIPRMMAL-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 376.57, ALogP 4.75, HBA 5, HBD 2, PSA 33.62, QED 0.73
Compound (SMILES): COc1ccc(C2=NOC(C(=O)N(C)Cc3ccccc3)C2)cc1
InChIKey: LZFBWKVPXLHZPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 2.85, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: FGGQWLZWUMXYKA-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 335.39, ALogP 2.14, HBA 8, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
InChIKey: DUBCCGAQYVUYEU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.36, ALogP -0.45, HBA 12, HBD 8, PSA 227.58, QED 0.22
Compound (SMILES): C1=C(CCNC2=NCCCCC2)CCCC1
InChIKey: YMNIENAYMIMJBW-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 220.36, ALogP 3.44, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21
InChIKey: MFDSDIBOIYEZDV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.36, ALogP 3.37, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): Clc1ccc(-c2ncc3ccccn23)cc1
InChIKey: GVDFXXDMJXVNHB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.68, ALogP 3.65, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: ZBCONQPPSGNGCK-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.57, ALogP 3.92, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): CCCOP(=O)(OCCC)C1(Nc2ccc(C)cc2)CCCCC1
InChIKey: FZACXQZFKOSSKN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.44, ALogP 6.11, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)COc2ccccc2)n(C)c1=O
InChIKey: AKMRKGZXZGQFKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.45, ALogP 1.08, HBA 10, HBD 2, PSA 116.45, QED 0.43
Compound (SMILES): COc1ccccc1Oc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKNNBYXFZKQGNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.34, ALogP 3.62, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2
InChIKey: XLEHMRMUGHKKKQ-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 449.5, ALogP 4.8, HBA 6, HBD 1, PSA 86.85, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c1
InChIKey: VAUJUBZDJPZPPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: PHOCIBLIEGQQMP-RMKNXTFCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.27, ALogP 5.08, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3onc(C(C)C)c3c2)c1
InChIKey: AJWBWJWPAPGOHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.33, ALogP 3.29, HBA 6, HBD 1, PSA 85.45, QED 0.74
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1ccc(O)c(C(=O)O)c1
InChIKey: BCJLYFCDGPASIC-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 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 294.29, ALogP 0.94, HBA 6, HBD 4, PSA 128.2, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1
InChIKey: LUHBGDYRWHQERQ-GQCTYLIASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 2.46, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)s2)cs1
InChIKey: CIHTXNPLVLHGHH-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 406.34, ALogP 5.25, HBA 6, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccc(C)cc3)C2=O)c1
InChIKey: MRJUFPTYMKONJH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.42, ALogP 1.13, HBA 8, HBD 2, PSA 131.11, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: VDZPVLMPGKUMBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.39, ALogP 2.77, HBA 4, HBD 1, PSA 79.62, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIKey: BMEBNMBANZRCJA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.58, ALogP 5.72, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1nc2scc(-c3ccccc3)c2c(=O)o1
InChIKey: JKYABVPVYWRLLP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 243.29, ALogP 3.22, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCC(=O)O
InChIKey: PEGMZBLBRSXZCB-AUWJEWJLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.24, ALogP 4.92, HBA 4, HBD 1, PSA 79.55, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: HQTCUWYHYXGKLE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.39, ALogP 2.72, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: ALFWSWFNOGURCO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.46, ALogP 2.43, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCc3ccccc3)n2)cc1
InChIKey: DWZZQUVZHPPEAZ-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 323.42, ALogP 4.38, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2SC(c2ccccc2)C1O
InChIKey: ZUOHMTWRFCETKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 271.34, ALogP 2.83, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCSc1ccccc1C(=O)NCc1ccc(OC)cc1
InChIKey: FNCBQUCWZWXMER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.41, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CNC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: SJTAVCADXGCQFY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.29, ALogP 2.67, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): C=CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
InChIKey: CPZOKMPWYUJRDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.21, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Br)c1
InChIKey: HCQWEAKUEYTKEF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.37, ALogP 3.01, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): S=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: PFCHWDOIBQXOGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.46, ALogP 3.7, HBA 3, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): CCC1CCCCN1C(=O)c1sc2nc(C)nc(N(CC)CC)c2c1C
InChIKey: SDDORHNSQLHCLA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.55, ALogP 4.56, HBA 5, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): CCOC(=O)c1c[nH]nc1N=C(S)Nc1ccc(OC)cc1
InChIKey: UGIWPJOWXGBXGH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.37, ALogP 2.62, HBA 5, HBD 3, PSA 88.6, QED 0.34
Compound (SMILES): COCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: CNZWBDIOQLKZTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.91, ALogP 3.29, HBA 6, HBD 0, PSA 75.63, QED 0.57
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIKey: VYJCGQYAJMWQDC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.36, ALogP 2.07, HBA 6, HBD 3, PSA 135.3, QED 0.65
Compound (SMILES): CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: CVVMHNOSPMPOLA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.72, ALogP 5.84, HBA 7, HBD 1, PSA 64.11, QED 0.23
Compound (SMILES): CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIKey: VJLGUUXDMMFQHN-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 459.61, ALogP 3.52, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)c1
InChIKey: MTWBMDLHIZKSNB-PFONDFGASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.52, ALogP 4.81, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: AGWLIFWXFLPKGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.44, ALogP 1.61, HBA 6, HBD 2, PSA 85.35, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIKey: VRFHCHAICCTYJO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.39, ALogP 2.27, HBA 8, HBD 2, PSA 113.52, QED 0.7
Compound (SMILES): O=c1cc(CN2CCOCC2)c2c(ccc3ccccc32)o1
InChIKey: MHWXCDHHISXDKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1
InChIKey: JPGMGZAZRXELLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.46, ALogP 4, HBA 6, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)c2cccnc2)s1
InChIKey: FJZMJTXABOLXCG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 234.28, ALogP 1.75, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc2c(c1)OCO2
InChIKey: NTZOIFWCGFJZAO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.35, ALogP 3.27, HBA 6, HBD 0, PSA 74.97, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
InChIKey: AKSPAGGQQDAQEH-FNORWQNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.32, ALogP 2.73, HBA 5, HBD 0, PSA 85.82, QED 0.49
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: LHHSKXWNYCCFER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.73, ALogP 3.52, HBA 7, HBD 1, PSA 111.43, QED 0.46
Compound (SMILES): Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1
InChIKey: QCENJIAYKQQEPC-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 391.57, ALogP 5.27, HBA 5, HBD 0, PSA 39.92, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C)NC(c1ccccn1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: YBOCYKXDJUXDCE-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 347.46, ALogP 5.57, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): COCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: BZRDSEVYTRVEMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.48, ALogP 2.49, HBA 4, HBD 2, PSA 84.5, QED 0.66