lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: GOUYQPFXXZWOTN-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 270.32, ALogP 2.78, HBA 6, HBD 1, PSA 99.63, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: OWDIHOQHCDPEGA-NJYVYQBISA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.48, ALogP 3.67, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: QJMIJTSFKLLFHZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.56, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: RECWKGFLXTXYQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C)c1cc(Nc2cccc(O)c2)cc(C(C)C)c1O
InChIKey: IQWVMQYRTWKKIG-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.39, ALogP 5.09, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
InChIKey: LKENQCHADBQIHZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.27, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCc3ccco3)nn12
InChIKey: VXGMIARAVYDOLC-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 342.36, ALogP 3.6, HBA 6, HBD 1, PSA 72.43, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O
InChIKey: LKMSCTKTMKDNEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  35569 nM (pChEMBL 4.448999881744385)
Descriptors: MW 400.42, ALogP 4.46, HBA 5, HBD 1, PSA 87.57, QED 0.51
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C(O)/C=C/c1c[nH]c2ccccc12
InChIKey: KJJCMRFGZNKSBM-CWBSIQJRSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.42, ALogP 3.31, HBA 4, HBD 3, PSA 102.5, QED 0.35
Compound (SMILES): O=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O
InChIKey: HPIVJUMOUVQKMR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  40440 nM (pChEMBL 4.39300012588501)
Descriptors: MW 350.67, ALogP 2.93, HBA 8, HBD 3, PSA 151.62, QED 0.37
Compound (SMILES): c1ccc(-c2cc(CSc3nc4ccccc4[nH]3)on2)cc1
InChIKey: YFVACNYYMMQUIV-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4606 nM (pChEMBL 5.336999893188477)
Descriptors: MW 307.38, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1
InChIKey: RJVGIIRPMPCRSW-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.38, ALogP 2.54, HBA 5, HBD 2, PSA 101.15, QED 0.69
Compound (SMILES): Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: KENRPXHYFNCIEL-UHFFFAOYSA-M
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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.48, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.3
Compound (SMILES): Cl.NCCCCCc1nnc(SCc2ccccc2Cl)o1
InChIKey: HWXDQKYATOVJHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.84, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1
InChIKey: RAWXKEWVEIJKAV-XDHOZWIPSA-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 363.46, ALogP 3.6, HBA 4, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1
InChIKey: HDSFFLZEBQFBKH-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 498.01, ALogP 4.6, HBA 8, HBD 1, PSA 83.2, QED 0.34
Compound (SMILES): C=CCSc1nc(-c2ccc(OC)cc2)n[nH]1
InChIKey: RFAFVASFJZRVSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: BLPVUUHIDSNCMD-NRFANRHFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.45, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): Cc1nc(NC(=O)c2csc3ccccc23)sc1C
InChIKey: SGORBAQMQITZST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.4, ALogP 4.23, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCC(=O)c1cc(O)c(O)cc1O
InChIKey: SRUQARLMFOLRDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 196.2, ALogP 1.79, HBA 4, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): O=C(C[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1)c1ccccc1
InChIKey: YEANANYGJKAFAG-NRFANRHFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.42, ALogP 5, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: ZRAWSNOZUUYREK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.58, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C1c1cccnc1
InChIKey: BFLMIRAYBVAULU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 315.34, ALogP 2.69, HBA 5, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2
InChIKey: IDPPIZVOMYKNMR-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 = 7924.5 nM (pChEMBL 5.099999904632568)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 794.3 nM (pChEMBL 6.099999904632568)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 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: 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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.35, ALogP 3.07, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2O)o1
InChIKey: LVYPAEPKTFJTIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
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: 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 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.45, ALogP 2.81, HBA 8, HBD 1, PSA 97.73, QED 0.6
Compound (SMILES): S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1
InChIKey: LTRCXISQOXRLRM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 4.07, HBA 4, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C(=O)O)cc2)c1C#N
InChIKey: RTUHRLPKTRDLJO-VOTSOKGWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.4, ALogP 3.52, HBA 6, HBD 2, PSA 86.01, QED 0.82
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIKey: AHJLESCWKWSVKL-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 = 10000 nM (pChEMBL 5)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 3.79, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2Cl)cn1
InChIKey: MBCNDHFSZXPCHC-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 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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 5.25, HBA 5, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NN)c([N+](=O)[O-])c1
InChIKey: BGLHJJCPPXMESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.24, ALogP 0.84, HBA 7, HBD 2, PSA 116.08, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: PIBOADZKTZGTNI-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 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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.79, ALogP 3.82, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(Nc3ccc(F)cc3)n2)c1
InChIKey: SQVNZKXRVBAUTH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: OETPESAZRVBVKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.96, ALogP 4.13, HBA 6, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: BPOWSXYTFMMGRB-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 299.33, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: QMIQLZBURIQOHA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 22927.3 nM (pChEMBL 4.639999866485596)
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: 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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.42, ALogP 4.97, HBA 5, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)CCC2
InChIKey: CSIZPHWKBOOAAC-ZRDIBKRKSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 293.37, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(NCc1ccco1)c1ccc2ccccc2c1
InChIKey: CJDMVENJNCXEOZ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
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: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 = 21410 nM (pChEMBL 4.670000076293945)
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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 265.76, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): c1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: ZQMDFWSCQPSOHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.98, ALogP 5.51, HBA 4, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2[N+](=O)[O-])cc1
InChIKey: PGMOKPXIUVCHPT-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 426.47, ALogP 4.59, HBA 5, HBD 0, PSA 72.68, QED 0.34
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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.5, ALogP 4.77, HBA 6, HBD 2, PSA 95.52, QED 0.43
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: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 562.67, ALogP 4.2, HBA 6, HBD 0, PSA 84.74, QED 0.32
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: WYDALEWSLMNXDW-WQRHYEAKSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
Measurement: IC50 = 4067 nM (pChEMBL 5.389999866485596)
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: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.15, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CN(C)CCCNCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)O
InChIKey: KVVPLOGOEULYGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.48, ALogP 3.57, HBA 4, HBD 1, PSA 37.27, QED 0.5
Compound (SMILES): CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: QPDWOBCJVJJMBU-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 = 4466.84 nM (pChEMBL 5.349999904632568)
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: 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 = 714 nM (pChEMBL 6.150000095367432)
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: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.42, ALogP 2.73, HBA 7, HBD 1, PSA 99.09, QED 0.61
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: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 544.51, ALogP 4.06, HBA 10, HBD 7, PSA 177.14, QED 0.19
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21
InChIKey: UQBMCALQLSXRMB-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 454.94, ALogP 4.15, HBA 6, HBD 0, PSA 71.58, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21
InChIKey: YJIJTUKSVKZHOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.45, ALogP 4.37, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: HBURMDUSFMIZFW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 284.32, ALogP 2.23, HBA 6, HBD 1, PSA 113.68, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: PCZWEPNITHKPMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccccc2)C1
InChIKey: NBYRZPXMWJPDPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.51, ALogP 2.57, HBA 6, HBD 1, PSA 75.42, QED 0.7
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21
InChIKey: RCXRGCYXKQKOQU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12
InChIKey: HCRTYOPGOIYNCG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP -0.39, HBA 7, HBD 1, PSA 97.69, QED 0.56
Compound (SMILES): COc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1
InChIKey: VLHYGHWPJKQCGG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.39, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: RSOYCKZHDINCSE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 2.94, HBA 7, HBD 3, PSA 100.79, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: JBZQBOSJQSIXPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.63, ALogP 3.85, HBA 8, HBD 2, PSA 83.2, QED 0.56
Compound (SMILES): CCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: XXZFOYHDEVYSHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.8, ALogP 3.65, HBA 7, HBD 0, PSA 96.49, QED 0.36
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3cc(C)ccc3oc(=O)c21
InChIKey: RIVDPVQXWKOVQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.28, ALogP 3.42, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3
InChIKey: XJWOFCGCBRNTFO-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 258.32, ALogP 3.24, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): Br.Cc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIKey: LRWOYLWKGMQPEG-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 249.73, ALogP 3.42, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): Brc1ccccc1CN1CCC(N2CCCCC2)CC1
InChIKey: ABMFWSOWVJVGGG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.31, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.c1cc2c(cc1-c1csc(NNC3=NCCCCC3)n1)OCCO2
InChIKey: WBUVMYUSVQOLDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.44, ALogP 3.47, HBA 7, HBD 2, PSA 67.77, QED 0.83
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)NC(C)C)nc3)[nH]c2cc1C
InChIKey: NDBDNMOMMVAQGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: VWNALFAWLZSMNH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.37, ALogP 2.16, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21
InChIKey: WYFXMFSDPLZWMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.51, ALogP 3.15, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
InChIKey: MWHCTKCXRCXLMX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.53, ALogP 2.12, HBA 6, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): CCC/C=C(\CCC)C(NS(C)(=O)=O)c1ccccc1
InChIKey: ASJJDGLPWMMDDJ-SDNWHVSQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.45, ALogP 3.8, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1
InChIKey: STBDGRDQNSSTBD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.6, ALogP 2.83, HBA 8, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: XOMQERYBMDFBAG-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in U2OS cells assessed as increase in GFP-tagged beta arrestin recruitment after 75 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.6, ALogP 4.05, HBA 5, HBD 2, PSA 87.74, QED 0.39