lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccccc1Br
InChIKey: MSEDPVQAXSZIKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.25, ALogP 3.31, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: KTEFIFDRTZGOFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.5, ALogP 2.25, HBA 9, HBD 1, PSA 126.28, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LRMCQMBJEOKVTC-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 459.49, ALogP 3.34, HBA 5, HBD 1, PSA 82.71, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1c1cccc(O)c1
InChIKey: PORBNNZWEVXVQP-WQLSENKSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.43, ALogP 3.86, HBA 5, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2nsnc2c1
InChIKey: BKQVHAYFODNKFR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3F)on2)cc1
InChIKey: BYXULIPZMUVYTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.3, ALogP 3.74, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1cc(NC(S)=Nc2ccc(N(C)C(C)=O)cc2)cc(OC)c1
InChIKey: RFRBRNGOGFYCBS-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 359.45, ALogP 3.72, HBA 4, HBD 2, PSA 63.16, QED 0.49
Compound (SMILES): CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21
InChIKey: JDIHOWZRZSXUOZ-UHFFFAOYSA-M
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 297.35, ALogP 3.99, HBA 2, HBD 0, PSA 20.26, QED 0.68
Compound (SMILES): Cc1nc(Oc2cccc(Cl)c2)c2oc3ccccc3c2n1
InChIKey: COBWGTHVAVRDMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.74, ALogP 5.13, HBA 4, HBD 0, PSA 48.15, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cccnc2)cc1
InChIKey: OCRCWHOJCQLLPH-NQIDVDSZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 505.55, ALogP 4.64, HBA 6, HBD 2, PSA 106.62, QED 0.39
Compound (SMILES): CC1CC(C)(C)CC2(C1)N=C(S)N(c1ccccc1)N2
InChIKey: OVTBSTZJAQXFMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.45, ALogP 3.84, HBA 3, HBD 2, PSA 27.63, QED 0.77
Compound (SMILES): CC(C)(C)NN=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: FJCYFMUEKMQFSY-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 291.34, ALogP 3.71, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2
InChIKey: BVABHBZKKZEGCF-DOMZBBRYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.37, ALogP 1.77, HBA 6, HBD 0, PSA 62.46, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCc2ccccc21
InChIKey: GOFUZVFSHNIODA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.47, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1
InChIKey: ONCNYJLJTKDHEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.39, ALogP 3.95, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc1CO2
InChIKey: DYGDEULCDTUUNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.05, ALogP 5.21, HBA 5, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCOC(=O)Nc1ccc2nc(Sc3ccc(Cl)cc3)sc2c1
InChIKey: AMNADWIXFLTXEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.88, ALogP 5.67, HBA 5, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1
InChIKey: ICAJWIZVTKLKGQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 464.5, ALogP 3.56, HBA 7, HBD 2, PSA 131.26, QED 0.46
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)o1
InChIKey: AWCVKOCSTKEVJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.99, ALogP 4.19, HBA 6, HBD 0, PSA 80.06, QED 0.52
Compound (SMILES): Oc1nc2ccc(Br)cc2c(-c2ccccc2)c1N1CCOCC1
InChIKey: XLACUUBVCXQYMT-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 385.26, ALogP 4.21, HBA 4, HBD 1, PSA 45.59, QED 0.72
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2nc1O
InChIKey: FEHZRVBODOWSKA-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 447.56, ALogP 5.78, HBA 5, HBD 2, PSA 71.09, QED 0.22
Compound (SMILES): CNC(=O)Oc1ccc(N(C)C)cc1C(C)C
InChIKey: SSHFIIVNNLFNEQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 236.31, ALogP 2.59, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): c1ccc(SCc2nc(-c3ccncc3)no2)cc1
InChIKey: WVSOTBSXFZKNRX-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 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIKey: KYFGUOHLJMZVNX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.43, ALogP 3.14, HBA 8, HBD 1, PSA 129.25, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: NJNHMQHWMOVCTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.55, ALogP 4.42, HBA 6, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(N)scc12
InChIKey: ZKKSPFGRDYACDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.34, ALogP 2.35, HBA 7, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): COc1ccc(-n2c(C)c(C)c3c(N)ncnc32)cc1
InChIKey: WCUGJOJSGAXETJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 62423 nM (pChEMBL 4.210000038146973)
Descriptors: MW 268.32, ALogP 2.63, HBA 5, HBD 1, PSA 65.96, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
InChIKey: ZNBFFDGZGHFAOU-ONEGZZNKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 2.56, HBA 2, HBD 0, PSA 30.18, QED 0.61
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2cc(C)cc(C)c2)cc1
InChIKey: KJRSIQBZXJNVCU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6816.15 nM (pChEMBL 5.170000076293945)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): Cc1cc(N)n(-c2ccc3ccccc3c2)n1
InChIKey: VHIBLPZLWCHLHH-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.28, ALogP 2.92, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
InChIKey: MQIKOXHYAYTALU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.31, ALogP 3.13, HBA 5, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): CCc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: GECNFQSCKZVWLR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.53, ALogP 4.53, HBA 5, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1
InChIKey: ZGDOXVJVHTYVBL-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 388.33, ALogP 3.98, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: NXZREHPETDOCIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.48, ALogP 5.84, HBA 4, HBD 0, PSA 44.37, QED 0.39
Compound (SMILES): C=CCNC(=O)CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1
InChIKey: IDFJNMNFHGKTOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 2.96, HBA 6, HBD 1, PSA 106.38, QED 0.3
Compound (SMILES): O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc12
InChIKey: TXIZEVHSFUUOCO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.45, ALogP 2.04, HBA 5, HBD 2, PSA 101.57, QED 0.41
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-CJNGLKHVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 68490 nM (pChEMBL 4.159999847412109)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
InChIKey: UXRLWSKWEAGBHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.47, ALogP 3.52, HBA 8, HBD 1, PSA 122.02, QED 0.41
Compound (SMILES): CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1
InChIKey: PRCDMIDYLVNNLZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 1.27, HBA 7, HBD 1, PSA 109.33, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIKey: ZBUGXJDOJWRINO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.42, ALogP 2.23, HBA 7, HBD 0, PSA 70.42, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: VWGIXGPGSIBJLQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.48, ALogP 3.47, HBA 7, HBD 1, PSA 97.18, QED 0.38
Compound (SMILES): O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCCC1=CCCCC1
InChIKey: YCQYYDSYGNWRGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.28, ALogP 4.09, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: WXRGGRBQOIHCID-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.4, ALogP 4.41, HBA 4, HBD 1, PSA 64.24, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIKey: OJBKYHQWAXAYCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.5, ALogP 2.81, HBA 8, HBD 1, PSA 116.24, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl
InChIKey: FDQRXRMWZWZIDZ-YVLHZVERSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.24, ALogP 5.05, HBA 4, HBD 2, PSA 99.85, QED 0.43
Compound (SMILES): O=C(NCCCN1CCOCC1)C1COc2ccccc2O1
InChIKey: AFKPUDOAONZLNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.36, ALogP 0.66, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): CC1CC(C(F)(F)F)n2ncnc2N1
InChIKey: RIKPLJUPVXHVAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 206.17, ALogP 1.59, HBA 4, HBD 1, PSA 42.74, QED 0.7
Compound (SMILES): O=C(CCCSc1nc2ccccc2s1)NCc1ccco1
InChIKey: SDMDXJNBUSHAKB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 332.45, ALogP 4.08, HBA 5, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIKey: HDUSRTWQSGEOFL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.45, ALogP 4.94, HBA 6, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21
InChIKey: DWUQABVMCPTQGX-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 361.38, ALogP 1.38, HBA 6, HBD 2, PSA 110.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N)cc1
InChIKey: QSXQTKUZIJRWNP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.32, ALogP 0.64, HBA 8, HBD 1, PSA 113.51, QED 0.82
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1
InChIKey: WHGKDDHDYYQNLT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 2.92, HBA 6, HBD 0, PSA 68.61, QED 0.55
Compound (SMILES): CCc1nnc(NC(=O)Cn2nnc(-c3ccccc3F)n2)s1
InChIKey: HJBONOOBIQJLOW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.35, ALogP 1.53, HBA 8, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): Cc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: ICGGZHDGXCLLBG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 226.23, ALogP 3.36, HBA 3, HBD 0, PSA 43.35, QED 0.64
Compound (SMILES): COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: VMMGCORBXAPZFZ-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 296.42, ALogP 2.65, HBA 5, HBD 1, PSA 47.02, QED 0.89
Compound (SMILES): Cc1ccccc1COc1ccc(-c2nn[nH]n2)cc1
InChIKey: GJASITBRPZLFHK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIKey: VLSSVDMFIBJQGT-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 311.84, ALogP 3.16, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: OBLJHDOJJCPEFD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.43, ALogP 2.97, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): O=C(O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: LUSCNFVZKACQIA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.28, ALogP 2.48, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): C=CCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3
InChIKey: HUABLNWRFDWJNV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 354.5, ALogP 4.52, HBA 5, HBD 0, PSA 34.89, QED 0.39
Compound (SMILES): N#Cc1c(Oc2ccc3ccccc3c2)sc(C(=O)c2ccccc2)c1N
InChIKey: ICUFOAHBPBFQNU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.43, ALogP 5.38, HBA 5, HBD 1, PSA 76.11, QED 0.49
Compound (SMILES): CCOC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RVOXBPUAROLNIM-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 460.92, ALogP 0.96, HBA 9, HBD 1, PSA 105.46, QED 0.55
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3ccccc3N3CCOCC3)nc2c1
InChIKey: OYNLSGVTEPQTEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.4, ALogP 2.73, HBA 5, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1
InChIKey: LHQPRQQYEAVLHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.61, ALogP 3.78, HBA 7, HBD 0, PSA 59.19, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2ccccc2oc1=O
InChIKey: HXKIXANWEUKUOS-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 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC(C)Nc1nc(N=C(N)S)nc(NC(C)C)n1
InChIKey: MENSQTKNYGRYMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.38, ALogP 1.39, HBA 6, HBD 4, PSA 101.11, QED 0.37
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCOCC3)ccc2O1
InChIKey: GLEUGNLBINADRB-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 362.43, ALogP 1.26, HBA 6, HBD 1, PSA 77.1, QED 0.82
Compound (SMILES): CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: JMJBHRZTTKDFNX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.99, ALogP 3.43, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1
InChIKey: IWUDGPVJJWUMSD-FMIVXFBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 3.14, HBA 4, HBD 1, PSA 75.26, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2cccnc2)c(OC)c1
InChIKey: GWCRMEGBPRGISZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.47, ALogP 4.64, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1
InChIKey: JDZCCRLZWDIBLP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.31, ALogP 2.25, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): C[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIKey: IPTMGUKXDQHFTO-BMIGLBTASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.35, ALogP 3.68, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1c(C)noc1C)n2C
InChIKey: KZVDFJJRPATABR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.55, ALogP 2.88, HBA 8, HBD 0, PSA 107.53, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)c2noc3c2CCC3)cc1
InChIKey: GKFRHMZABSZTGD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.3, ALogP 2.98, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC1CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC(C)O1
InChIKey: GYCYUCTVJIWYAD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.08, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): COc1cc(CNC2CCCCC2OC)cc(OC)c1.O=C(O)C(=O)O
InChIKey: MCABTSPHEULGQL-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 279.38, ALogP 2.75, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)NCc1ccco1
InChIKey: IAIQEWHNKXDVFR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 466.47, ALogP 4.48, HBA 8, HBD 2, PSA 101.14, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: FRUADTBKQPYITD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 20553 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.4, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): O=C(CC(c1ccc(F)cc1)c1ccco1)Nc1nccs1
InChIKey: MVLMVSXMSNTRNG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 4.04, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)Nn1cnnc1
InChIKey: SLXCHOZOYOBMTO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.17, ALogP 2.34, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccccc1OCCCn1cc(C(C)=O)c2ccccc21
InChIKey: QEVGVHHPZISGLG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.39, ALogP 4.32, HBA 4, HBD 0, PSA 40.46, QED 0.48
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2cccnc2)c1
InChIKey: OJUAOGNHNWERSD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: PPZQMHXDQXPIHV-XBXAJMJHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 6.82, HBA 1, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: AIGBXSUULPYTPZ-YKWDRNOUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.56, ALogP 3.04, HBA 7, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): CCCc1cc(-c2nnc(S)n2CC(C)C)cs1
InChIKey: KITJLERJQDBUHH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.45, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F
InChIKey: SJPMJEFOOPSVQC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.46, ALogP 3.89, HBA 5, HBD 1, PSA 80.76, QED 0.7
Compound (SMILES): CCCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1
InChIKey: BDHNDBUMWWYHMO-NCEWWTOFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 3.91, HBA 6, HBD 0, PSA 57.23, QED 0.72
Compound (SMILES): COCCN(C(S)=Nc1ccc(C(C)C)cc1)C(C)c1cccs1
InChIKey: YBAOXCLOHARSNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.56, ALogP 5.5, HBA 3, HBD 1, PSA 24.83, QED 0.4
Compound (SMILES): CC(C)=C1C2C=CC1C(C(=O)Nc1cc(C)ccc1C)C2C(=O)O
InChIKey: WXJDHIUYCWULNV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.41, ALogP 3.71, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc2c(c1)OCO2
InChIKey: RQHUXZSLSWCCCS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.36, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Fc1cccc(CN2CCCCCCC2)c1
InChIKey: IUHCHPHJFFVVAN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 221.32, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1nc(SCc2ccc(Br)cc2)nc(O)c1C
InChIKey: LYTWDWCQUGSJLP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 325.23, ALogP 3.85, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1cccn2cc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: UUUXPXWUTDIABC-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 373.43, ALogP 1.93, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1OC
InChIKey: XTRFZNTZCPILDF-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.48, ALogP 2.04, HBA 6, HBD 2, PSA 83.14, QED 0.67