lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(NC(C)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: VGVRPXDWSAJPOU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.37, ALogP 2.05, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1ccc2c(C(=O)CCl)c[nH]c2c1
InChIKey: KCKIWBIWXRTIEM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.66, ALogP 2.6, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: SCHXFDFTQJLIAJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.83, ALogP 2.73, HBA 7, HBD 2, PSA 97.87, QED 0.68
Compound (SMILES): Clc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1
InChIKey: PKEWSUMWMHHKLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.71, ALogP 5.13, HBA 4, HBD 0, PSA 40.58, QED 0.47
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
InChIKey: GFQAJAJPYCKMRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.41, ALogP 4.05, HBA 7, HBD 2, PSA 98.78, QED 0.5
Compound (SMILES): CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: CVWXODFBKWPROK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3694 nM (pChEMBL 5.429999828338623)
Descriptors: MW 449.53, ALogP 3.98, HBA 5, HBD 0, PSA 91.19, QED 0.38
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(F)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: WWBZUKFCMRMEDN-UHFFFAOYSA-M
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.55, ALogP 5.28, HBA 3, HBD 0, PSA 35.11, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: KDCNTNXEHBRVFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.31, ALogP 2.12, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc2ccccc2n1
InChIKey: FVENWUDFYHYMRR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.32, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
InChIKey: ZCHWJXNWZFKCGU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.41, ALogP 2.51, HBA 5, HBD 3, PSA 115.11, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1
InChIKey: OWWJCOWRPZOEHI-YVMONPNESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8223 nM (pChEMBL 5.079999923706055)
Descriptors: MW 236.25, ALogP 2.67, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: FQIHYTIJLIRZDF-UHFFFAOYSA-N
Target: Ammonium transporter MEP2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41948
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically MEP2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488812, AID488818]
Measurement: EC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.58, ALogP 3.13, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIKey: DOBIKIYRRVBZLV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.54, ALogP 3.26, HBA 10, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: JOMXVHAQPUVBCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1
InChIKey: JHERMBZHKYZGIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.49, ALogP 3.44, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: DNQTUYNIQNJZPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.37, ALogP 4.43, HBA 6, HBD 1, PSA 69.41, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: AYDOMLISQSHOJU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.83, ALogP 4.85, HBA 5, HBD 3, PSA 101.83, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)no1
InChIKey: HSYYMTSXZFJKBQ-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 390.4, ALogP 2.15, HBA 7, HBD 1, PSA 99.13, QED 0.56
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1
InChIKey: APVOBUOUZFUYFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.48, ALogP 4.93, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccco3)on2)c1C#N
InChIKey: RNRZWZBHGBGRSP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.37, ALogP 3.99, HBA 6, HBD 1, PSA 92.06, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1
InChIKey: IGAOXIOXHAITHC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 408.33, ALogP 6.13, HBA 2, HBD 2, PSA 50.36, QED 0.31
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
InChIKey: QYTULTZTLXPXRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.92, ALogP 4.33, HBA 6, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1
InChIKey: PFRGBIMYBUYCDL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.34, ALogP 3.82, HBA 7, HBD 1, PSA 130.18, QED 0.24
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
InChIKey: LUQYKMRXHKXPKT-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.57, HBA 6, HBD 1, PSA 72.1, QED 0.72
Compound (SMILES): O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CXIQQTIRADBDIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.32, ALogP 3.13, HBA 5, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: CNSGTWZSUDOORU-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 319.32, ALogP 2.86, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: ALNHTMIMVNUJFH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.33, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12
InChIKey: DQZOPFWMKJPXDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.53, ALogP 5.18, HBA 5, HBD 3, PSA 83.37, QED 0.38
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: XIKNXKGWUDXLFC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.46, ALogP 3.69, HBA 6, HBD 1, PSA 83.78, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1
InChIKey: OIIOPJDJEKVVEW-PDGQHHTCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.41, ALogP 3.28, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): Cc1cccc2cc3c(N)c(C#N)sc3nc12
InChIKey: MUWMCMNRTNFPQD-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 239.3, ALogP 3.21, HBA 4, HBD 1, PSA 62.7, QED 0.65
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: GIPWERARCKOCIU-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC1CCc2sc(-c3nnc(S)o3)cc2C1
InChIKey: MTQXIHOGDKIHRU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.36, ALogP 3.21, HBA 5, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(OCC)c(OC)c1
InChIKey: XWLUDWGRJMGRPQ-GHXNOFRVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.78, ALogP 2.96, HBA 4, HBD 1, PSA 71.35, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CCCN1C(=O)c2ccccc2C1=O
InChIKey: IIAFMFDMAAOKNG-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 382.44, ALogP 3.57, HBA 6, HBD 0, PSA 68.61, QED 0.48
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UPVSSGFVFPRGOP-NVNXTCNLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7212.11 nM (pChEMBL 5.139999866485596)
Descriptors: MW 420.83, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.44
Compound (SMILES): Cc1nc(C)c(-c2csc(NCCc3ccccc3)n2)s1.O=C(O)C(=O)O
InChIKey: CQOGICXRFNOSGZ-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 315.47, ALogP 4.54, HBA 5, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIKey: QWLMBMDCJGZWRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.45, ALogP 2.38, HBA 7, HBD 0, PSA 94.39, QED 0.6
Compound (SMILES): CCOc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: AYTQUIGQFYRMRK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 5523 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.31, ALogP 3.81, HBA 7, HBD 0, PSA 60.37, QED 0.5
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1O
InChIKey: ZTDZJWOLFMBCGV-NVNXTCNLSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 22120 nM (pChEMBL 4.659999847412109)
Descriptors: MW 436.85, ALogP 3.87, HBA 6, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: HIEUKZAEHOYREI-ZRDIBKRKSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 307.35, ALogP 4.13, HBA 4, HBD 1, PSA 51.58, QED 0.79
Compound (SMILES): CCOC(=S)SCc1cn2cccc(C)c2n1
InChIKey: WMYVPKJGICOILU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 266.39, ALogP 3.2, HBA 5, HBD 0, PSA 26.53, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6cccc(C)c6)C(C)C5)(O4)C3C2=O)cc1
InChIKey: KUDLOMTYVGBFDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 516.67, ALogP 3.61, HBA 5, HBD 1, PSA 65.45, QED 0.22
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1CSc1ccccn1
InChIKey: ZZVABNJVZZBNPX-RGEXLXHISA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 4.18, HBA 6, HBD 1, PSA 88.6, QED 0.4
Compound (SMILES): C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O
InChIKey: BUHQGQIATRYXKM-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 432.53, ALogP 2.97, HBA 8, HBD 2, PSA 106.23, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1
InChIKey: OJKJXMNLKBYPOF-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 301.4, ALogP 3.45, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1
InChIKey: LFJWSGCNKPRHNB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 455.92, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2C#N)C1
InChIKey: CUFHPMBNTPAGEZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 2324.07 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.44, ALogP 3.74, HBA 8, HBD 1, PSA 126.99, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1
InChIKey: PYICDVDDADZRRP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.41, ALogP 4.28, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1
InChIKey: KGSWYOABRZQXQH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.78, ALogP 4.1, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): Cc1cccc(N2CCC(N3CCN(C4CCCCC4)C(CCO)C3)CC2)c1C
InChIKey: NQXNYDGQYLLNIY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.62, ALogP 3.97, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1
InChIKey: KQYTZCTXRMUNNS-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 332.32, ALogP 2.93, HBA 6, HBD 0, PSA 74.33, QED 0.58
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cccc(Cl)c3)o2)NC1=O
InChIKey: AKYMLOOYTQBRPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.88, ALogP 4.9, HBA 5, HBD 2, PSA 69.27, QED 0.61
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): Cc1ccccc1NC1=Nc2ccccc2CS1
InChIKey: VLKBTYIEMXMZDV-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 254.36, ALogP 4.34, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(OC(C)=O)c2)c1
InChIKey: BJNLJVKDHHKAMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 2.87, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)sc(N)c1C(=O)N1CCOCC1
InChIKey: CEZSXQKFAJPXBR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.4, ALogP 2.78, HBA 4, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1
InChIKey: LGGULSREUWWDBS-UNOMPAQXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  79540 nM (pChEMBL 4.098999977111816)
Descriptors: MW 528.64, ALogP 3.08, HBA 8, HBD 1, PSA 112.81, QED 0.37
Compound (SMILES): COc1ccccc1CCn1cnc2c3cc(C)ccc3n(C)c2c1=O
InChIKey: FGMQTAGYPINWGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.42, ALogP 3.45, HBA 5, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1OC
InChIKey: INDVQINXTVBZRB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): Fc1cc(Br)ccc1Nc1nc2ccccc2n2nnnc12
InChIKey: RFCWVCKLZXYUIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.16, ALogP 3.32, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccc(Cl)c(Cl)c1
InChIKey: OPKJUDPAICUZRP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 16766 nM (pChEMBL 4.78000020980835)
Descriptors: MW 370.08, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: NUGRGXXRCSYGGA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.54, ALogP 3.03, HBA 8, HBD 3, PSA 130.51, QED 0.35
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnco2)cc1
InChIKey: FCBHZMILZLUAHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: DBZCFPZXKFKUCZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 413.5, ALogP 3.91, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: IMIULAFCJBJCMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 2.93, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3ccc(Cl)cc3)cc21
InChIKey: JYLLDNBJNIBTAN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 1111 nM (pChEMBL 5.953999996185303)
Descriptors: MW 318.83, ALogP 4.13, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: BDKXGYCFOKDGLF-XNTDXEJSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.39, ALogP 0.8, HBA 7, HBD 4, PSA 137.07, QED 0.31
Compound (SMILES): N#Cc1cc(N)c(Nc2ccccc2)cc1C#N
InChIKey: YHBUVSOBPAXFTE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.26, ALogP 2.76, HBA 4, HBD 2, PSA 85.63, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1
InChIKey: VHRGUYDJLGOKGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.58, ALogP 4.38, HBA 5, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CC3CCC2C3)cc1
InChIKey: RDSKNGRXGFLMMM-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 304.42, ALogP 3.36, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(O)n2)n1
InChIKey: QXHVBAAMXAXLBM-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 7928 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.54, ALogP 4.35, HBA 5, HBD 2, PSA 95, QED 0.49
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C
InChIKey: DBGHXZHAYFIKKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 368.43, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1
InChIKey: BXUWNKLFWGQUJH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.38, ALogP 3.67, HBA 5, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc(Br)c[nH]c-2n1)Nc1ccc2c(c1)OCO2
InChIKey: VPHRHCSDJOQWSD-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.25, ALogP 3.13, HBA 6, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PHZMYJRNOGKSBG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 484.96, ALogP 4.11, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(NC(C)(C)C)nc(N(C)C)n2)cc1
InChIKey: CWEQNOCKADKALC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 3.12, HBA 8, HBD 1, PSA 89.47, QED 0.79
Compound (SMILES): COc1cccc2sc(NNC(=O)c3nc4ccccc4s3)nc12
InChIKey: VTLINUCYRLUWDQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.43, ALogP 3.67, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NC(C)C)[nH]c2cc1C
InChIKey: MZIOFEVZVDCKFM-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 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12
InChIKey: MRYBZFXCMLXSFY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 4.16, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: NETSIAIKOPCTAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.72, ALogP 6.02, HBA 8, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIKey: PFWMKUCOKZAXMK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 482.36, ALogP 5.22, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)cc(-c2cccs2)n1-c1ccccc1
InChIKey: BDKBIMABHDDMHK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1OC
InChIKey: QIGZWDWRTUMZJO-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 363.38, ALogP 2.72, HBA 7, HBD 1, PSA 94.92, QED 0.53
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc(F)c3)ccc2c1
InChIKey: PJXZXPBIKBWLCH-SOFGYWHQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.31, ALogP 4.85, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccc1
InChIKey: UMDHUKVVEBLPNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.52, ALogP 5.41, HBA 4, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1
InChIKey: RDCLHQFCTBKPOO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 3.35, HBA 10, HBD 0, PSA 89.22, QED 0.55
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1
InChIKey: TUYMTXTZAYKKPJ-JWGURIENSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28405 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.57, ALogP 4.38, HBA 4, HBD 2, PSA 61.44, QED 0.7