lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc(F)cc2)cc1
InChIKey: UHOUTQDPMVNNCK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.28, ALogP 2.82, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1
InChIKey: UOEUNFSOAOBTHF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.45, ALogP 0.07, HBA 7, HBD 2, PSA 127.18, QED 0.6
Compound (SMILES): COc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: JWPBMKVTMOMOCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIKey: IAEYEPJUUGCHTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.48, ALogP 2.01, HBA 6, HBD 1, PSA 89.87, QED 0.45
Compound (SMILES): CCOC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: MDAMZYGVKLLRGT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.35, ALogP 2.69, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): FC(F)(F)c1cnc(-c2cnc(-c3cccnc3)nc2)c(Cl)c1
InChIKey: ZRYWEFUWTBCMKR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.7, ALogP 4.27, HBA 4, HBD 0, PSA 51.56, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: YPBDGKTVHIVAJT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.27, ALogP 2.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CC1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: WDUFHALGCCZXFY-RMKNXTFCSA-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 260.34, ALogP 3.48, HBA 3, HBD 0, PSA 46.38, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(Cl)ccc2C)c1
InChIKey: NNSCDBWJZBQCMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.75, ALogP 4.3, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): OC1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1
InChIKey: UTOJXLPIFGHWPZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.38, ALogP 3.21, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cc1cccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)c1
InChIKey: XNFRVCICTVIBTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: WATOQANHJKNNSP-KBPBESRZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 635.44, ALogP -1.26, HBA 9, HBD 6, PSA 228.65, QED 0.09
Compound (SMILES): CC1=CCC2C(=O)N(Cc3ccccc3)C(=O)C2C1
InChIKey: UELKDFIWNLGGTL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 2.53, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SDQYYGMSGIVRSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.6, ALogP 3.84, HBA 6, HBD 1, PSA 88.85, QED 0.42
Compound (SMILES): CCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIKey: GVDJFWNBMMILTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 5.13, HBA 6, HBD 0, PSA 74.97, QED 0.46
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(N)=O
InChIKey: YYADBBIQGGKBJQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.51, ALogP 2.78, HBA 8, HBD 1, PSA 86.69, QED 0.65
Compound (SMILES): COCC(C)n1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O
InChIKey: KVGWWMSDYDEQCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.52, ALogP 3.53, HBA 7, HBD 0, PSA 66.12, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2
InChIKey: SSSLMUQMALNQOI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.25, ALogP 2.99, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1oc2ccc(OCc3ccc(F)cc3)cc2c1C(=O)O
InChIKey: NSXWRVUOIRMWCK-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 300.29, ALogP 4.16, HBA 3, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(=O)N(C)C)c1C
InChIKey: AUDGWFIOBYFGCO-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 482.63, ALogP 5.41, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2nccnc2c1
InChIKey: LTTKIGSXIAQOSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.3, ALogP 2.55, HBA 3, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(N)c(Cl)cc2Cl)c1
InChIKey: BDNSQRPQLCGNMQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.31, ALogP 3.89, HBA 6, HBD 1, PSA 74.95, QED 0.49
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2
InChIKey: RSDYPCYVQINLAQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.45, ALogP 2.81, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIKey: ODVOIHNODTUEHC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.31, ALogP 1.14, HBA 6, HBD 2, PSA 94.03, QED 0.64
Compound (SMILES): CCCCCSc1nc(O)c2cnn(-c3ccccc3)c2n1
InChIKey: DGJKWPHFTYKBHU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.41, ALogP 3.8, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1F
InChIKey: LXBMTSUDKRFZND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.27, ALogP 2.06, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1
InChIKey: CHUBYAWDIUTGGX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.37, ALogP 2.83, HBA 8, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): Cc1ccc(N2NC(C)(c3cccs3)N=C2S)cc1
InChIKey: WEBCOONFHWQNNS-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 289.43, ALogP 3.54, HBA 4, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: BYMOPJGPMRQTFY-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 342.38, ALogP 2.47, HBA 6, HBD 1, PSA 69.56, QED 0.79
Compound (SMILES): CCOC(=O)c1oc2cccc(O)c2c1C
InChIKey: NBTXBAOGAXOKEV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.22, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nnc1-c1ccc(Cl)cc1
InChIKey: XPOWGTJXLSHOIF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.96, ALogP 4.63, HBA 9, HBD 2, PSA 114.02, QED 0.4
Compound (SMILES): CSc1cccc(N2CCN(CCCN=C(S)Nc3ccc(F)cc3)CC2)c1
InChIKey: BEJVCYTZJSCWPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.61, ALogP 4.46, HBA 4, HBD 2, PSA 30.87, QED 0.23
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(COc3ccccc3)n2)n1
InChIKey: JLJZLLDALDSFQD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 2.53, HBA 6, HBD 2, PSA 88.61, QED 0.75
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)O
InChIKey: ULHASLWVNYLBCX-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 458.51, ALogP 4.79, HBA 4, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c1OC
InChIKey: DKIFEZJIMRJTHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.55, ALogP 2.48, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Cc1cccc(C)c1OCC(O)CNC(C)(C)C.Cl
InChIKey: CIWAZFQJKNYRQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.37, ALogP 2.43, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCC1CCCO1
InChIKey: ULGYIQDOQSDSMQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.43, ALogP 1.68, HBA 6, HBD 1, PSA 86.11, QED 0.71
Compound (SMILES): COc1ccccc1N=C(S)N1CCc2cc(OC)c(OC)cc2C1
InChIKey: CCOPLJXQWPIJPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.46, ALogP 3.69, HBA 4, HBD 1, PSA 43.29, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OXUHCCPXOYBXRV-RLSJRWLLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 640.71, ALogP 3.85, HBA 8, HBD 2, PSA 125.2, QED 0.28
Compound (SMILES): Cc1cccc(-c2nc(O)c3ccccc3n2)c1
InChIKey: HGMYBXXEFAWWSC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIKey: DNDRVEHRFPURBU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.47, ALogP 4.2, HBA 6, HBD 0, PSA 62.47, QED 0.43
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VPYFBCIKZIHNPB-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 451.5, ALogP 5.06, HBA 7, HBD 1, PSA 111.43, QED 0.17
Compound (SMILES): CC(NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: LPQCYJDLYDABMW-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 318.4, ALogP 2.55, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2nc(-c3ccc(Cl)cc3)cc2n1
InChIKey: ABPZFWGCBDFITF-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 366.86, ALogP 4.06, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): O=C1CCCCC1Sc1nc2ccccc2o1
InChIKey: JPRIGKIPDGLRFZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.32, ALogP 3.43, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): Cc1nn2c(-c3ccncc3)nnc2c2ccccc12
InChIKey: OORANODXPOOSAC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CN1C2CCC1CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C2
InChIKey: KWPWPDLRHPHSLD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.35, ALogP 3.97, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1)N1C(=O)c2ccccc2C1=O
InChIKey: XLJWDUQENLBQQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 3.59, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): Clc1ccc(-n2nnc(-c3cc4ccccc4nc3Cl)n2)cn1
InChIKey: LWCSOPZVUMWHDD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.18, ALogP 3.58, HBA 6, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DHQXUKWRSTWPTM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1
InChIKey: FLGLEKPVJISISW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.33, ALogP 2.91, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccccc2)C3)cc1.[Br-]
InChIKey: NYOMQUQGCKHUBQ-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.45, ALogP 4.56, HBA 2, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2cccnc12
InChIKey: XHGMGANVHATTCQ-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 342.38, ALogP 2.44, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)c1ccco1
InChIKey: KLMPESFPQQDIQC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.29, ALogP 2.69, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2OCC(=O)N2CCCC2)c1C
InChIKey: UTGXDRQUJIIPMQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.43, ALogP 3.56, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3Cl)nc2C1
InChIKey: UGJQCNCHXRCWKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.84, ALogP 3.36, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): O=C(Nc1ccncc1)c1cc2ccccc2o1
InChIKey: UUJZTAWXRCVZEQ-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 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: OBLWQXIFYMCSJK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.37, ALogP 4.08, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cc1
InChIKey: RZFYNMIQFCNTJV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.39, ALogP 2.44, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C=C(C)COc1ccc2oc(C)c(C(=O)OCCOC)c2c1
InChIKey: KJQZSKKHQUTQOK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.34, ALogP 3.5, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(C)cc2)n1
InChIKey: TUIOYHLVYKFMEQ-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 404.53, ALogP 5.05, HBA 6, HBD 2, PSA 88.52, QED 0.51
Compound (SMILES): COC(=O)C1=C(NC(=O)c2cccc(OC)c2)CCS1
InChIKey: GPDZLUNLXHMMLS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.34, ALogP 1.95, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)c1
InChIKey: WEHLZKKFOHRWSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.49, ALogP 4.25, HBA 4, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): C[C@@H]1Oc2ccccc2C=C1/C=C/C(=O)O
InChIKey: OEZHHHFRMDIKIH-UCUJLANTSA-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 216.24, ALogP 2.49, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(F)cc2F)cc1OC
InChIKey: UNTZBRJFJKUVAM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.34, ALogP 3.35, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Cc1cc(C)nc(SCCC(=O)N2CCOCC2)n1
InChIKey: BYKCXYLOOXZYIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.38, ALogP 1.43, HBA 5, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1CCN(C(=S)c2cccc(O)c2)CC1
InChIKey: KGTKJRHKZFXETB-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 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIKey: PNKMFZBZJVQPQJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.31, ALogP 3.05, HBA 7, HBD 0, PSA 75.84, QED 0.71
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)C1CC1
InChIKey: PXQMSCKKVCXUKO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 207.19, ALogP 1.34, HBA 4, HBD 1, PSA 85.13, QED 0.6
Compound (SMILES): COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1
InChIKey: ACCCNIRLLPIOTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.46, ALogP 3.39, HBA 5, HBD 0, PSA 69.46, QED 0.69
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: WFSSXWCQSGFJKB-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 329.81, ALogP 4.42, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC1(N(C)C)CCCCC1
InChIKey: LTDMZDIZSSLNQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.46, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1nc2c3cc(F)ccc3n(CCN3CCCCC3)c2s1.Cl
InChIKey: HDUBABNFTFZYMF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.43, ALogP 4.18, HBA 4, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1
InChIKey: DLDUEYXNGLHGLO-BKUYFWCQSA-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 446.43, ALogP 4.2, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): O=C(/C=C/c1cc(Br)ccc1F)Nc1cccnc1
InChIKey: RYQMJLBSPVZIJJ-ZZXKWVIFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.15, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCCCC3)cc2c1
InChIKey: IDLOUIFRZCNRBQ-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 242.32, ALogP 3.1, HBA 1, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2Cc1ccc(F)cc1
InChIKey: XVDSENHYLWRYIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.35, ALogP 0.4, HBA 7, HBD 3, PSA 104.94, QED 0.56
Compound (SMILES): N=C(Cc1cccs1)NOC(=O)COc1ccccc1
InChIKey: LIFDICVOKONIQB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.34, ALogP 2.39, HBA 5, HBD 2, PSA 71.41, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: IVRCYHXRMQLYPC-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 342.38, ALogP 2.87, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): O=C1C[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@H]12
InChIKey: IZOAZCKNYKTHHW-HBCXIOBYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 335.4, ALogP 0.64, HBA 5, HBD 2, PSA 94.91, QED 0.69
Compound (SMILES): CCOP(=O)(Nc1ccc2oc(=O)c3ccccc3c2c1)OCC
InChIKey: WWCHHWCIIQITCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.31, ALogP 4.54, HBA 5, HBD 1, PSA 77.77, QED 0.4
Compound (SMILES): O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccccc1
InChIKey: NPDUQRGEUXDFAU-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 337.3, ALogP 3.43, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)CN2CCN(c3ccccc3O)CC2)cc1OC
InChIKey: XGFCOXSVSNFCBB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.46, ALogP 1.85, HBA 6, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O
InChIKey: YJTWDOOIFOBAGB-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 393.42, ALogP 4.44, HBA 6, HBD 1, PSA 85.61, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
InChIKey: HTQPOVOYPJSQTA-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 434.52, ALogP 3.96, HBA 7, HBD 1, PSA 97.01, QED 0.43
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3nc2s1
InChIKey: TVGZFADCCISWIF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.54, ALogP 4.87, HBA 8, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1
InChIKey: JZWOXQBBWZDLRT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.43, ALogP -0.64, HBA 8, HBD 0, PSA 107.68, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1
InChIKey: CEDGKMHQKMNIMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 366.47, ALogP 2.14, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): COc1cccc2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)oc12
InChIKey: YZUNQMBIMWRGBO-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 369.83, ALogP 5.25, HBA 5, HBD 0, PSA 52.33, QED 0.46
Compound (SMILES): Brc1ccc(-c2nnc3ccc(Nc4ccccc4)nn23)cc1
InChIKey: QZDKHKKCNJUAPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.22, ALogP 4.3, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): Cc1cccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: STJJHVNYJHEKLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1
InChIKey: VJRVSUNPCHXJOY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.53, ALogP 2.13, HBA 7, HBD 1, PSA 79.16, QED 0.48