lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC1)c1cccc(Oc2ccccc2)c1
InChIKey: FABRMQUBHLTDQF-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 281.36, ALogP 4.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C
InChIKey: PJNKZZAHEARXBH-ZWEMGWPWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.53, ALogP 4.63, HBA 6, HBD 1, PSA 84.21, QED 0.47
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: BWQSAQDKVLVYBA-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 412.43, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4cccc(C)c4)CC3)n2)c1
InChIKey: DUDCSMCZJQVQAG-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 424.6, ALogP 4.87, HBA 5, HBD 1, PSA 40.96, QED 0.37
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2Br)n1
InChIKey: LFZPKEYIGZKMGC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  71.96 nM (pChEMBL 7.14300012588501)
Descriptors: MW 325.12, ALogP 1.61, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc(OC)c1
InChIKey: OENQDWFSCBRDDV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.43, ALogP 2.6, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: OHRXLYKOUYOEKV-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 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C
InChIKey: DFEUPUXFAKVRBI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.5, ALogP 2.12, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)cc13)CCCC2
InChIKey: HLEXQDWOJQNJIW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.66, ALogP 4.05, HBA 5, HBD 2, PSA 116.67, QED 0.58
Compound (SMILES): COc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: HWINPZKFOPHTLI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.3, ALogP 2.42, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIKey: QDRZGVYHJHZZEC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.58, ALogP 3.43, HBA 7, HBD 0, PSA 90.19, QED 0.59
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC
InChIKey: QQPYSSRVXYDNEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.53, ALogP 4.55, HBA 5, HBD 0, PSA 68.2, QED 0.57
Compound (SMILES): COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CJIXBWWWARSVTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.51, ALogP 3.81, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccccc1
InChIKey: ZBUVODAEPLRFKG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3970 nM (pChEMBL 5.401000022888184)
Descriptors: MW 445.31, ALogP 3.64, HBA 5, HBD 2, PSA 98.71, QED 0.25
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1
InChIKey: ZNRCQRSOSDGNPK-CSKARUKUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.58, ALogP 2.29, HBA 7, HBD 1, PSA 95.75, QED 0.71
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12.O=C(O)C(=O)O
InChIKey: DLFYXXSTGNZUQC-TVLCZOPXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.53, ALogP 3.23, HBA 4, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1F)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: APNLBOZRPKHVFO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.37, ALogP 3.15, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2c1
InChIKey: ANESBTQUPQXQOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.22, ALogP 3.28, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KNEFRPYIDFUMPS-WTGUMLROSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.88, ALogP 3, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC
InChIKey: KTBXFAWHEFTOIE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 5.19, HBA 6, HBD 0, PSA 31.23, QED 0.42
Compound (SMILES): c1ccc2[nH]c3ncnc-3nc2c1
InChIKey: FCTIZUUFUMDWEH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 170.18, ALogP 1.46, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTJPHLOIVZIECA-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 355.43, ALogP 2.32, HBA 9, HBD 1, PSA 84.38, QED 0.6
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1
InChIKey: NKKHNXJKSMMIIF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.34, ALogP 3.01, HBA 8, HBD 2, PSA 160.86, QED 0.47
Compound (SMILES): Cc1oc2c(C)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: GHLWYUWNSCMSBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 3.97, HBA 5, HBD 1, PSA 68.26, QED 0.6
Compound (SMILES): CC1(C)CC(NNCCC#N)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: KSYQYTPWJGDNSM-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 261.39, ALogP 1.95, HBA 3, HBD 2, PSA 50.86, QED 0.46
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c1
InChIKey: MYKFXDBIHNIJAK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.38, ALogP 2.66, HBA 7, HBD 2, PSA 118.77, QED 0.32
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)c1
InChIKey: VXFWUBASHMOLJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.42, ALogP 3.34, HBA 4, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(C)C1=O
InChIKey: XXLXNBVPIJNYMH-DHDCSXOGSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.42, ALogP 2.97, HBA 6, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1
InChIKey: RGIMGUPUEJEQNG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.97, ALogP 5.6, HBA 6, HBD 1, PSA 65.01, QED 0.55
Compound (SMILES): O=C(CNC(=O)/C=C/c1ccco1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: GGPCJJVFMPFICZ-KQTYFLINSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.32, ALogP 2.91, HBA 5, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1
InChIKey: VTUBHQYLGDCLKA-XCVCLJGOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.32, ALogP 2.94, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: USYVCQBBROOYTE-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 345.25, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: YILVYCFJWPPGGF-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 348.37, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIKey: VWZLPNRBNCVRPK-RDPSFJRHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.57, ALogP 3.99, HBA 5, HBD 3, PSA 113.18, QED 0.29
Compound (SMILES): O=C(O)c1ccccc1SCC(=O)N1CCc2ccccc21
InChIKey: LEBUKXMEKYOCML-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 3.07, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2Oc2ccc(F)cc2)C(=O)N1
InChIKey: QXJFKOBVHIVSML-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: MEK Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.28, ALogP 2.37, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC[n+]1c(/C=C2/C=C(C)CC(C)(C)C2)sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WNVSMZRRBUIYQH-AZJSCORLSA-M
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 328.5, ALogP 5.37, HBA 2, HBD 0, PSA 13.11, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1OC
InChIKey: POFFWYDVSSNIRV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 4.47, HBA 6, HBD 1, PSA 86.48, QED 0.54
Compound (SMILES): Clc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: CBACPFGSVXIUFQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.79, ALogP 3.06, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: WWCCJPDJQSJYMZ-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 477.9, ALogP 4.97, HBA 5, HBD 0, PSA 100.83, QED 0.2
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12
InChIKey: XXCWCLUPLFRNIY-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 396.29, ALogP 4.64, HBA 3, HBD 0, PSA 37.6, QED 0.62
Compound (SMILES): Cc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: XXMXXUSAMCNMJD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.38, ALogP 2.73, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC)c(OCC)c3)[C@H]2C1
InChIKey: NIQAXCHQFHHGOT-SIKLNZKXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.52, ALogP 3.37, HBA 8, HBD 1, PSA 145.39, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(S)n2CC
InChIKey: OFWHZYYLDSQVNB-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 250.32, ALogP 2.52, HBA 5, HBD 1, PSA 44.12, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1
InChIKey: JPJJTIOFONYSLI-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 = 28720 nM (pChEMBL 4.539999961853027)
Descriptors: MW 526.61, ALogP 3.26, HBA 5, HBD 3, PSA 116.84, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S
InChIKey: YRAITSLXYUIERB-VHOZIDCHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 272.42, ALogP 1.88, HBA 5, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3C(C)C)ccc12
InChIKey: GJFHAYOSNIAJFU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.44, ALogP 3.79, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: IFZCVNNELQXOTP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.46, ALogP 2.74, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2
InChIKey: DNJCOYQCPWJMLI-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 330.45, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CN1C(=S)SC(C)(NO)C1(C)C
InChIKey: UNGTUOMZLSDRFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.34, ALogP 1.42, HBA 4, HBD 2, PSA 35.5, QED 0.5
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CC1
InChIKey: RIMVNGIWSLFHJI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.37, ALogP 3.55, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): C=CCSc1ncc(-c2ccccc2)cn1
InChIKey: KBKQOCUSMSJMJG-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 228.32, ALogP 3.42, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): CCOc1ccc2nc(SCC(=O)c3ccc(Cl)s3)sc2c1
InChIKey: WVULOGTYHKBQFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.92, ALogP 5.38, HBA 6, HBD 0, PSA 39.19, QED 0.43
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: PZBLLGVIBQGNJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 2.9, HBA 8, HBD 2, PSA 114.62, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O
InChIKey: ZPRVBPBTEKAMCQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 3.72, HBA 5, HBD 2, PSA 103.08, QED 0.56
Compound (SMILES): O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCCC1
InChIKey: FSIIZGBNOHUXQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.46, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: ATFDVOJOQZNNMA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.35, ALogP 1.72, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: QAPZABKXCNEDCM-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 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1
InChIKey: JCUYMGCXNDCCTK-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 429.59, ALogP 4.13, HBA 5, HBD 1, PSA 65.79, QED 0.8
Compound (SMILES): CCOc1ccc2[nH]c3ccc4nonc4c3c2c1
InChIKey: JDTKDSSDEUYKPG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 3.26, HBA 4, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O
InChIKey: QHCNJZJOMWELFP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.54, ALogP 4.05, HBA 7, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(-c4cccnc4)ccc3c2N)cc1OC
InChIKey: CMMNPBHEUAWBPK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.47, ALogP 4.21, HBA 7, HBD 2, PSA 99.36, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)C1CCCCC1
InChIKey: GMQINCPJVNSAKW-SDNWHVSQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.41, ALogP 4.37, HBA 4, HBD 0, PSA 76.34, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(=O)n3cc(C(=O)c4ccccc4O)cc(Cl)c3nc2c1
InChIKey: RVZKGVXQVXBSDW-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 394.77, ALogP 3.14, HBA 6, HBD 2, PSA 108.97, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1ccc(Cl)cc1
InChIKey: XYODBGDBTLXFII-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 324.83, ALogP 3.45, HBA 4, HBD 1, PSA 41.9, QED 0.68
Compound (SMILES): Cc1cc2sc3ccccc3c(=O)c2c(C)c1O
InChIKey: ABQQKCWREBFTSV-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.33, ALogP 3.74, HBA 3, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: ZXSKFWGDTVMHSO-VURMDHGXSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.27, ALogP 2.62, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): OCc1nc2ccccc2n1CCCOc1ccccc1
InChIKey: GDGAVKMCOIIVSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 3, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): Cc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: JCEPOUFXZCBVLC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.37, ALogP 3.71, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C2=C/C(=C/c3ccccn3)C(=O)O2)c1
InChIKey: USUNDICTRCEFJD-XFXZXTDPSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45826 nM (pChEMBL 4.340000152587891)
Descriptors: MW 309.32, ALogP 3.08, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)Nc2ccccc2N2CCOCC2)ccc1C
InChIKey: PNOBVZDIJICTCA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 474.63, ALogP 3.3, HBA 6, HBD 2, PSA 90.98, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1N=C(c2ccccn2)CC1(O)C(F)(F)F
InChIKey: LSHWXDSBHRYNFC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.73, ALogP 3.24, HBA 4, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): N=C1/C(=C\c2coc3ccc(O)cc3c2=O)C(=O)N=C2SC=CN12
InChIKey: FNEJQEBATASNNC-UTVFFRKMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.33, ALogP 2.28, HBA 6, HBD 2, PSA 106.96, QED 0.77
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1
InChIKey: MWWQHDHMEKCLAC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 468.56, ALogP 4.14, HBA 7, HBD 1, PSA 72.6, QED 0.42
Compound (SMILES): CC1C(OC(=O)CCC(=O)NC(C)(C)CO)O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC1C24OO3
InChIKey: JQUKZDZVFSIJPC-IFHAOTGOSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85389 nM (pChEMBL 4.068999767303467)
Descriptors: MW 455.55, ALogP 2.4, HBA 8, HBD 2, PSA 112.55, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc3c(c2)CCC3)C1=O
InChIKey: HOEFJXOKLSJMHL-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 316.4, ALogP 2.66, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O
InChIKey: PERIKTJXFIUHBJ-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 308.4, ALogP 3.05, HBA 5, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2cccc2)cc1C
InChIKey: DUXLNISLXJUITQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.29, ALogP 2.74, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCCc3ccccc3)c2cc1OC
InChIKey: BLWXGUUCSRZUGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.53, ALogP 2.59, HBA 7, HBD 1, PSA 91.56, QED 0.4
Compound (SMILES): Cc1nn2cc(-c3cccc(Cl)c3)cnc2c1Br
InChIKey: CFDQVGFNCRRBHF-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 322.59, ALogP 4.12, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC1(C)NC(=O)N(CCOCCOc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: GQZWQWBKDSUHLU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.43, ALogP 3.2, HBA 5, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(Cl)cc1
InChIKey: HNUSIMPTKLXMBS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 322.8, ALogP 3.62, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CC(=O)NCCn1c(SCc2ccc(C)cc2C)nc2ccccc2c1=O
InChIKey: IXWORKPVUOMZKF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.5, ALogP 3.44, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SZROVVQEPDFVPN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.25, ALogP 3.84, HBA 5, HBD 0, PSA 79.79, QED 0.64
Compound (SMILES): COc1cc2[nH]c(=S)n(C3CCCC3)c(=O)c2cc1OC
InChIKey: RVOZCCUSTXSIEM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.39, ALogP 3.19, HBA 5, HBD 1, PSA 56.25, QED 0.88
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccc(Br)s1
InChIKey: KDGCJEMYUMZBIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.23, ALogP 2.38, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)c1snnc1-c1ccccc1
InChIKey: FYICUJZMVZVTIF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.27, ALogP 4.34, HBA 5, HBD 0, PSA 59.92, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: KWCALLSWXVHSOY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.43, ALogP 2.23, HBA 3, HBD 3, PSA 84.55, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PMEQBGAGFZDWQX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.62, ALogP 5.43, HBA 3, HBD 2, PSA 44.73, QED 0.49
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnnn3-c3ccccc3)nc2n1
InChIKey: PCUJQZQIVUTHEA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.41, ALogP 2.61, HBA 8, HBD 0, PSA 73.79, QED 0.53