lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)c1
InChIKey: KPNMAWCUMPIIHZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.39, ALogP 3.83, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)cc1F
InChIKey: ASYUECMANMXACL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.39, ALogP 5.12, HBA 3, HBD 1, PSA 55.13, QED 0.55
Compound (SMILES): Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
InChIKey: NXJCNRBMBWLIRW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.42, ALogP 5.25, HBA 3, HBD 1, PSA 45.05, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C
InChIKey: NVHPNCYFAQSHLK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.6, ALogP 3.18, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): COc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIKey: QTCACGAUBYVTAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.45, ALogP 2.92, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: QORIMLQEPSTVOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.44, ALogP 2.41, HBA 7, HBD 0, PSA 98.82, QED 0.81
Compound (SMILES): Cc1ccc(NC(S)=NNc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: QOIKANQFACDYHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.79, ALogP 4.79, HBA 3, HBD 3, PSA 49.31, QED 0.32
Compound (SMILES): CNc1nnc(-c2ccncc2)s1
InChIKey: WGYVCDAYEBIDET-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 192.25, ALogP 1.64, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCN4CCOCC4)c3nc12
InChIKey: QVDNLBUPZYMXNS-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 495.58, ALogP -0.17, HBA 10, HBD 2, PSA 117.19, QED 0.44
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(C)=O)cc3)CC2)cc1
InChIKey: OAJPQFYTCQEFGQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.57, ALogP 1.89, HBA 8, HBD 2, PSA 99.54, QED 0.45
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)O
InChIKey: UHBVLBSCOSTTAV-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 477.34, ALogP 4.94, HBA 4, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)c1
InChIKey: QUUDOFVQKNSRKS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.59, ALogP 4.32, HBA 8, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cccc(C)c2n1
InChIKey: TYYJHYBMMCYGJZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.8, ALogP 4.45, HBA 6, HBD 0, PSA 99.4, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN2C(=O)OCC(C)C)c1C
InChIKey: HJXHYRPCFPEXSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.42, ALogP 3.5, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: QXUNINRZSGDXOG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.87, ALogP 4.49, HBA 6, HBD 2, PSA 92.15, QED 0.41
Compound (SMILES): Oc1c(C(c2cccc(Cl)c2)N2CCOCC2)sc2nc(-c3ccco3)nn12
InChIKey: WOZMYVHYAVKMKB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.89, ALogP 3.83, HBA 8, HBD 1, PSA 76.03, QED 0.54
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2cccc3ccccc23)CC1
InChIKey: BBKCBPMHPQHHHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.52, ALogP 4.38, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)cc2)o1
InChIKey: OFFNUBKSZOPNQH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.57, ALogP 3.25, HBA 5, HBD 2, PSA 108.72, QED 0.54
Compound (SMILES): CCOC(=O)CCSCC(=O)Nc1nnc(C)s1
InChIKey: KWEMQERCEXQWJV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 1.47, HBA 7, HBD 1, PSA 81.18, QED 0.6
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1ncccc1C(=O)O
InChIKey: FVJCQMLQKRCOGS-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 328.39, ALogP 2.85, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): OC1=C(O)c2nc3cc(F)ccc3nc21
InChIKey: PTBHOKXSPZHBPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.16, ALogP 2.02, HBA 4, HBD 2, PSA 66.24, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1
InChIKey: DGCDZKUPWQBPEB-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 3.99, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-n2c(S)nnc2C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1
InChIKey: PFWAGGOPWGRCFP-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.43, ALogP 2.9, HBA 9, HBD 1, PSA 100.9, QED 0.42
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C)cc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: UCSYPIZAKJGVKG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.47, ALogP 3.33, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: AQRDWFYWVWELBE-VGOFMYFVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.42, ALogP 5.03, HBA 6, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): Oc1cnnc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIKey: IAQIAHDWJKVVMF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 3.06, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: POQNVPRKCYTURP-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 413.52, ALogP 4.15, HBA 5, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): O=C(O)CCSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: GGPDKJXUIPLKRE-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 402.91, ALogP 4.16, HBA 6, HBD 2, PSA 80.04, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: MMJOWHXYDSJPAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.27, ALogP 2.57, HBA 4, HBD 2, PSA 72.48, QED 0.9
Compound (SMILES): ClC(Br)=C(n1cnc2ccccc21)n1cnc2ccccc21
InChIKey: MNRSVPHXFPIBDW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.64, ALogP 4.47, HBA 4, HBD 0, PSA 35.64, QED 0.52
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C1=O
InChIKey: LDZYTZFHWSOKOZ-CYOUBLJMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.61, ALogP 3.71, HBA 5, HBD 0, PSA 95.07, QED 0.42
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: HGWOPGDYUZYMRH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.82, ALogP 3.22, HBA 5, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): COc1ccc(C(=O)c2coc3ccc(O)cc23)cc1
InChIKey: VUQAOMULUVFNHK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 268.27, ALogP 3.38, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1O
InChIKey: UADAORZIWZIJNG-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 290.29, ALogP 3.06, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CN(c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(C)(=O)=O
InChIKey: HGXPPJJWNPZCMM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.48, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)Nc2cccc3ccccc23)C1=O.O=CO
InChIKey: BJGSQLZQVVRUNN-GIDGLZBFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 396.49, ALogP 1.88, HBA 4, HBD 3, PSA 90.54, QED 0.7
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@H]23)cc1
InChIKey: PYRCTNWJIKHYHI-WXCRTGNFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.55, ALogP 1.83, HBA 8, HBD 3, PSA 137.76, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2
InChIKey: UTQNNRSLPGWIKK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.87, ALogP 3.34, HBA 4, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): Nc1nnc(-c2cccnc2)s1
InChIKey: MCYHQUZTYSVDHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.22, ALogP 1.18, HBA 5, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): S=C(S)N1CCNCC1
InChIKey: IDIICHZCEIGXGB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 162.28, ALogP 0.11, HBA 2, HBD 2, PSA 15.27, QED 0.39
Compound (SMILES): COCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1
InChIKey: AJQHPEMSXAQEBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.44, ALogP 2.62, HBA 8, HBD 1, PSA 95.07, QED 0.61
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NCc1ccccc1Cl
InChIKey: VOAMZRTXWHIRLE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.94, ALogP 4.1, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): Cc1cc(=O)c2ccccc2s1
InChIKey: MGMTVGPDPYFNAU-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 176.24, ALogP 2.57, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: ZOABYQASQNOWAN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.47, ALogP 3.69, HBA 5, HBD 0, PSA 69.93, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIKey: AWDFOJFFZDKVDA-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 447.41, ALogP 2.86, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O
InChIKey: JAMZHIWFKRACKT-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 468.58, ALogP 2.57, HBA 7, HBD 2, PSA 88.59, QED 0.39
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1ccccc1
InChIKey: DWJIJRSTYFPKGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.28, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1
InChIKey: HEWFAQZCBIKHBE-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 325.31, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIKey: VBFWPXMUTSDBME-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.56, ALogP 2.17, HBA 7, HBD 2, PSA 115.43, QED 0.41
Compound (SMILES): CC(C(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F
InChIKey: NUNSXOVYKBRABQ-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 294.22, ALogP 2.34, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Cl)cc1)=N2
InChIKey: QILMGAQTVBXALC-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 350.78, ALogP 4.31, HBA 4, HBD 1, PSA 49.64, QED 0.75
Compound (SMILES): CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIKey: VYZJZFACERKECI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.64, ALogP 2.97, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCc1ccc2c(COC(=O)c3[nH]nc4ccccc34)cc(=O)oc2c1
InChIKey: MTRXEAWWUVQIAA-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 348.36, ALogP 3.59, HBA 5, HBD 1, PSA 85.19, QED 0.45
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: AQZOIOYKHMLLNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.33, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(Br)cc2)c1C
InChIKey: NGSKLXHESMVWCC-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 350.21, ALogP 3.95, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1.Cl
InChIKey: CNNVSINJDJNHQK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCOCC1
InChIKey: ZJPKEPANXMIBBZ-ZZXKWVIFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.21, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCC(C)Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: XEVJQQCHHCYQRZ-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 271.39, ALogP 4.5, HBA 3, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCCC(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: CZQSNPBCXGWFAZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 3.04, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(O)c1ccccc1-c1noc(-c2ccccc2F)n1
InChIKey: GPZQHEQWDRYNJH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)nc3ncnn3c2O)cc1
InChIKey: AREQSGRBTVWPDY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.35, ALogP 0.95, HBA 8, HBD 2, PSA 118.71, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIKey: FNPAYACXROMQIX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.54, ALogP 3.13, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)NC(C)CCc2ccco2)cc1Cl
InChIKey: MIKYFTKIPFTRAX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.92, ALogP 3.07, HBA 4, HBD 2, PSA 94.4, QED 0.62
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: OOVUHRIYCSOVDK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.51, ALogP 2.64, HBA 9, HBD 1, PSA 126.28, QED 0.32
Compound (SMILES): CC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIKey: MJINXVWUECISLR-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 305.33, ALogP 2.18, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(C)c1
InChIKey: NSGCNHFVDLDJNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.29, ALogP 4.03, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOc1nc(C)ccc1-c1noc(-c2ccncc2)n1
InChIKey: NVPAOMCVWRHFDJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.9, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): O=C(CSC1=NCCS1)c1ccc(Cl)cc1
InChIKey: MKBJBPCBPAJWIV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.79, ALogP 3.36, HBA 4, HBD 0, PSA 29.43, QED 0.79
Compound (SMILES): c1ccc(N2CC3CCc4ccccc4C3=N2)cc1
InChIKey: AZVVFDRHHIKULU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.33, ALogP 3.47, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NCC1COc2ccccc2O1
InChIKey: WFBXHBNMBUQMGK-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 381.48, ALogP 1.76, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1
InChIKey: SYGCVDQWLDQEEK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1F
InChIKey: MUVSVWQOUGUDBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.3, ALogP 3.88, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)c[nH]1
InChIKey: SXFVSYJIYRHOTI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.47, ALogP 2.01, HBA 5, HBD 1, PSA 82.71, QED 0.82
Compound (SMILES): COc1cccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)c1
InChIKey: RONXSPBJAXOPAE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.86, ALogP 2.94, HBA 8, HBD 0, PSA 80.28, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
InChIKey: KZRLHYPDWZTKRD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.47, ALogP 2.67, HBA 4, HBD 2, PSA 88.26, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)CN=C(S)NCc1ccc2c(c1)OCO2
InChIKey: IEBSMYXHBGUZAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.46, ALogP 2.38, HBA 4, HBD 2, PSA 46.09, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)CC2)o1
InChIKey: QPGOZGJABIEIRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.3, ALogP 0.82, HBA 4, HBD 0, PSA 50.52, QED 0.75
Compound (SMILES): CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1cccc(F)c1
InChIKey: NVGGNQSKLAEKBC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.51, ALogP 3.1, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(Nc3cccc(C)c3)N2)cc1
InChIKey: RWZFDFGDZXPTLO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.4, ALogP 2.6, HBA 4, HBD 3, PSA 82.59, QED 0.8
Compound (SMILES): Cl.OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Cl)cc1
InChIKey: KDTBTFXPANMCOT-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 327.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.07, QED 0.94
Compound (SMILES): Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: CJXAEXPPLWQRFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)cc1
InChIKey: APDFJFYLDIALBR-ZVHZXABRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 2, PSA 87.96, QED 0.39
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: CPUJXJFFACUBOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.33, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): OCC(CO)(CO)N=C(S)Nc1cc(Cl)cc(Cl)c1
InChIKey: DHQWRXZWQPYERC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.22, ALogP 1.41, HBA 4, HBD 5, PSA 85.08, QED 0.32
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: IDNSKXPYNQBCAP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.33, ALogP 3.11, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1
InChIKey: JTBGNFXVJLEFFC-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 426.53, ALogP 3.94, HBA 9, HBD 1, PSA 98.73, QED 0.47
Compound (SMILES): COc1cccc(-c2oc3ccc(C)cc3c(=O)c2O)c1
InChIKey: DDDHFWGHXNWQJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCN(CC)P(=O)(Oc1cccc(C)c1)N(CC)CC
InChIKey: DFSFUJCCGATRGL-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 298.37, ALogP 4.17, HBA 2, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: NULFGCQPRNHAOM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.8, ALogP 4.19, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CCNc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HIOCNAKHYXJDED-SECBINFHSA-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 275.31, ALogP 0.8, HBA 7, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): CCC(CC)C(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: NFSXICQPGAQLGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.56, ALogP 4.39, HBA 5, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): NC(S)=NN=C1c2cc(OCCN3CCOCC3)ccc2-c2ccc(OCCN3CCOCC3)cc21
InChIKey: VWTYTVOZWMPXBO-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 511.65, ALogP 2.09, HBA 8, HBD 2, PSA 94.14, QED 0.2
Compound (SMILES): Cc1ccc(C)c(N2N=C(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CCC2=O)c1
InChIKey: BYSXQKKEFJJGGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 516.6, ALogP 2.96, HBA 7, HBD 2, PSA 133.86, QED 0.5
Compound (SMILES): Cc1nc2cc(Cl)ccc2n1-c1ccccc1
InChIKey: BDYHHBOQBZEHLL-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 242.71, ALogP 3.99, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: WDXRJVOGCLQDGC-ZDUSSCGKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.32, ALogP 2.22, HBA 3, HBD 1, PSA 58.64, QED 0.86