lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2
InChIKey: IDPPIZVOMYKNMR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 2.77, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1
InChIKey: QKLWDEKOCGMKJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.95, ALogP 4.73, HBA 5, HBD 1, PSA 75.01, QED 0.52
Compound (SMILES): CCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: GTTHEKSDBORJDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1
InChIKey: COLKKSSIWGXVIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.59, ALogP 3.53, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)cc1
InChIKey: BCMRTPHYIZOOBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.42, ALogP 2.6, HBA 7, HBD 0, PSA 93.89, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1ccccc1
InChIKey: NXWKUYHUNKLFAC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.35, ALogP 3.07, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: NRGWDDPDOHNQJZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7350 nM (pChEMBL 5.133999824523926)
Descriptors: MW 310.78, ALogP 4.09, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C(Nc1ccon1)c1sc2ccccc2c1Cl
InChIKey: RNAARTDCQXPEHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.72, ALogP 3.8, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2O)o1
InChIKey: LVYPAEPKTFJTIC-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.31, ALogP 4.28, HBA 5, HBD 1, PSA 89.65, QED 0.57
Compound (SMILES): CC(=O)CSc1nsc(SCC(C)=O)c1C#N
InChIKey: WHNUYUHLQKDZGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.4, ALogP 2.38, HBA 7, HBD 0, PSA 70.82, QED 0.75
Compound (SMILES): Clc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: DXNMUBNAFDVBEY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.8, ALogP 3.48, HBA 7, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12
InChIKey: KOLIKVQLPZTLCK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 2.81, HBA 8, HBD 1, PSA 97.73, QED 0.6
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: HLULIJKZZMYKOV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.52, ALogP 2.76, HBA 7, HBD 1, PSA 94.47, QED 0.79
Compound (SMILES): S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1
InChIKey: LTRCXISQOXRLRM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.83, ALogP 4.76, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: KDOPUKOTJDLFQA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.38, ALogP 4.07, HBA 4, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)cc(Cl)c1OC
InChIKey: WSFSGFRHPJBHFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.21, ALogP 3.15, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)c(OC)c1
InChIKey: HMCMRAKWSIOFRN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.63, ALogP 6.27, HBA 6, HBD 2, PSA 59.59, QED 0.41
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C(=O)O)cc2)c1C#N
InChIKey: RTUHRLPKTRDLJO-VOTSOKGWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.4, ALogP 3.52, HBA 6, HBD 2, PSA 86.01, QED 0.82
Compound (SMILES): CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIKey: SMVUYUWPKIKFKE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.16, ALogP 2.2, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIKey: AHJLESCWKWSVKL-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 446.96, ALogP 4.02, HBA 6, HBD 0, PSA 79.54, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1
InChIKey: KJYLJEDQLXFMCH-MDZDMXLPSA-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 278.31, ALogP 3.79, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIKey: KDRUGMTZTHCODH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.53, ALogP 4.01, HBA 9, HBD 0, PSA 87.97, QED 0.3
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2Cl)cn1
InChIKey: MBCNDHFSZXPCHC-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.78, ALogP 3.51, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccccc1
InChIKey: LKYHWUIHARVDTO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.43, ALogP 3.64, HBA 6, HBD 2, PSA 97.12, QED 0.53
Compound (SMILES): CCC(NN=C(S)Nc1ccccc1)=C1C(=O)NC(=O)NC1=O
InChIKey: RCCZNSVIPYBENB-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 333.37, ALogP 0.92, HBA 5, HBD 5, PSA 111.69, QED 0.14
Compound (SMILES): COc1ccccc1NC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12
InChIKey: KMJWXIYWRPUSNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 5.25, HBA 5, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2F)n1
InChIKey: MJDDDMKIORFGEX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.35, ALogP 4, HBA 3, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): CCCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C
InChIKey: VXNMNLMJXRQZEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.46, ALogP 2.03, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl
InChIKey: FFNMBRCFFADNAO-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIKey: ACNFJXXLBZYEOU-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 360.46, ALogP 3.44, HBA 7, HBD 1, PSA 77, QED 0.55
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccccc3F)ccc21
InChIKey: NNQRONSDKQWYLT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.41, ALogP 2.13, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NN)c([N+](=O)[O-])c1
InChIKey: BGLHJJCPPXMESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.24, ALogP 0.84, HBA 7, HBD 2, PSA 116.08, QED 0.36
Compound (SMILES): Nc1[nH]nc(-c2ccccc2)c1-c1ccccc1
InChIKey: JWPUMLMBTPMEQA-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 235.29, ALogP 3.33, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): CC(C)(CCC(=S)N1CCOCC1)C1CCCCC1
InChIKey: WKCDVCXAFLGQKV-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 283.48, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: PIBOADZKTZGTNI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.36, ALogP 3.31, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C
InChIKey: FNQGVPNQTPYWCH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.79, ALogP 3.82, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cc(Br)cc2C1(O)N1CCOCC1
InChIKey: UWBBKSKQWRLGDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.05, ALogP 1.64, HBA 4, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1C1CCCC1
InChIKey: ZAPFBZJORUCWLX-GZTJUZNOSA-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 337.42, ALogP 4.04, HBA 4, HBD 1, PSA 70.96, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(Nc3ccc(F)cc3)n2)c1
InChIKey: SQVNZKXRVBAUTH-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.4, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)N1CCc1ccccc1
InChIKey: KDWCVCUMLARRTJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.87, ALogP 1.36, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: OETPESAZRVBVKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.96, ALogP 4.13, HBA 6, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1
InChIKey: CQXIRHOIJJCIDW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.31, ALogP 3.42, HBA 4, HBD 0, PSA 50.84, QED 0.74
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1N=C(S)NCC(C)C
InChIKey: LACUECCYMJPJCM-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.96, HBA 5, HBD 3, PSA 71.95, QED 0.3
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: BPOWSXYTFMMGRB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.33, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: HYGDONULCUPJME-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.78, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: QMIQLZBURIQOHA-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 379.49, ALogP 3.81, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): CC(C)c1ccc(Nc2c(-c3ccccc3O)nc3cnccn23)cc1
InChIKey: KUVJPWYFLCPYRZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.42, ALogP 4.97, HBA 5, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): Fc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: DDFZWZOMOJAGID-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 272.33, ALogP 1.94, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)CCC2
InChIKey: CSIZPHWKBOOAAC-ZRDIBKRKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1Cl
InChIKey: GKXWAHUHZORXEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.92, ALogP 4.03, HBA 7, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): O=C(NCc1ccco1)c1ccc2ccccc2c1
InChIKey: CJDMVENJNCXEOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 251.28, ALogP 3.36, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C
InChIKey: JGYUFMKJXJBMCG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.43, ALogP 3.66, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccnc3)cc2)c1
InChIKey: NCBNDSKEBCKKKW-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.4, ALogP 4.54, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1cccs1
InChIKey: RZBKSZLVZLQKTD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.76, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: KDHWJIZPEPVKQD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.32, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): c1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: ZQMDFWSCQPSOHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.9, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)oc2ccccc12
InChIKey: WBLYIDWYNRZMTH-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 257.33, ALogP 3.76, HBA 2, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: UTZNAYXFXZWBPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.98, ALogP 5.51, HBA 4, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)cc1
InChIKey: BYCSCXWCGCDDGM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.36, ALogP 4.72, HBA 5, HBD 0, PSA 47.9, QED 0.63
Compound (SMILES): COc1cc2c(C)nc3c(cnn3-c3ccccc3)c2cc1OC
InChIKey: WFJVPPJMIKWAIJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.36, ALogP 3.9, HBA 5, HBD 0, PSA 49.17, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1OC
InChIKey: AQPGTJYEZZHVFC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.39, ALogP 3.73, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)c2ccccc12
InChIKey: PQRLGLOLWLSQKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.46, ALogP 3.99, HBA 7, HBD 1, PSA 89.72, QED 0.51
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1C
InChIKey: PZOHVUKEDIBVMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 3.63, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(C)=NNC1=NC(=O)C(C)S1
InChIKey: GERBDSYNZUNKSH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 185.25, ALogP 0.99, HBA 4, HBD 1, PSA 53.82, QED 0.49
Compound (SMILES): CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1
InChIKey: GPWMUJSFOLYNKR-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 414.46, ALogP 5.64, HBA 5, HBD 1, PSA 73.59, QED 0.47
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2[N+](=O)[O-])cc1
InChIKey: PGMOKPXIUVCHPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.47, ALogP 4.59, HBA 5, HBD 0, PSA 72.68, QED 0.34
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(CCO)C(C)C
InChIKey: CHVWMSPMCIIYOG-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 350.46, ALogP 4.52, HBA 4, HBD 1, PSA 49.5, QED 0.68
Compound (SMILES): C=CCSc1cc(C)nc2c(-c3ccccc3)cnn12
InChIKey: YNVGNAPNOMDMII-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.38, ALogP 3.98, HBA 4, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccccc1)c1ccccc1
InChIKey: UZBWCODGYAIFQY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C.Cl
InChIKey: OHCFIAZEXOKYDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.9, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2cccnc2n1C
InChIKey: REVZJHNZTVFJPZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.42, ALogP 3.1, HBA 6, HBD 1, PSA 69.04, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(O)c2)cc1
InChIKey: BDQKQMBEJPKGEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.5, ALogP 4.77, HBA 6, HBD 2, PSA 95.52, QED 0.43
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: QJRJALKHFAQFCC-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 456.55, ALogP 4.59, HBA 6, HBD 1, PSA 77.75, QED 0.46
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LHRDAYSQQHZXIP-SNLOLGNNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 562.67, ALogP 4.2, HBA 6, HBD 0, PSA 84.74, QED 0.32
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIKey: NLYMFKXKPZBKBZ-QBOPWXIISA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 575.8, ALogP 8.43, HBA 5, HBD 0, PSA 46.95, QED 0.12
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: WYDALEWSLMNXDW-WQRHYEAKSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 470.53, ALogP 3.73, HBA 7, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C1CC(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: GIJFSQFSAXUVLD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 191.14, ALogP 1.36, HBA 4, HBD 0, PSA 77.28, QED 0.38
Compound (SMILES): CC(=O)c1sc(Nc2nc3ccc(F)cc3s2)nc1C
InChIKey: AZADNRHRHIYHGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.38, ALogP 4.15, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: VHWPBROOEIJLIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.21, ALogP 1.78, HBA 3, HBD 2, PSA 75.21, QED 0.82
Compound (SMILES): CN(C)CCCNCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)O
InChIKey: KVVPLOGOEULYGC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.48, ALogP 3.57, HBA 4, HBD 1, PSA 37.27, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2ccccc21
InChIKey: YAQOJQMJIBNWFM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.79, ALogP 4.51, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1c(-c2cccs2)nc2ccccn12
InChIKey: MIBRQHGSJJTILR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.31, ALogP 5.39, HBA 5, HBD 1, PSA 55.63, QED 0.47
Compound (SMILES): Cc1noc(/C=C/c2nn(C)cc2Cl)c1[N+](=O)[O-]
InChIKey: YYWZGBCBOAQZIN-ONEGZZNKSA-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 268.66, ALogP 2.45, HBA 6, HBD 0, PSA 86.99, QED 0.63
Compound (SMILES): CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: QPDWOBCJVJJMBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.39, ALogP 2.88, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: JMTVJWPQYBJTGF-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 8206 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.26, ALogP 4.86, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: AMBSMJGRIPOLHJ-GDWDSQERSA-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 370.42, ALogP 2.73, HBA 7, HBD 1, PSA 99.09, QED 0.61
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3nc4ccccc4s3)nc12
InChIKey: WNLTZYYJNWEBOP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.45, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): O=C(c1c(O)cc(O)cc1O)C1c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3)OC1c1ccc(O)cc1
InChIKey: YXPCHLHMGOFXRA-DHGPJANISA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 544.51, ALogP 4.06, HBA 10, HBD 7, PSA 177.14, QED 0.19