lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: QJYYAGSJAMRSBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.52, ALogP 4.72, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1cccnc1
InChIKey: FDQXCHAYMWVCHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(CSc3nncn4c3cc3oc(C)cc34)c(C)o2)cc1
InChIKey: LURVJDLMKWIXLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.47, ALogP 5.05, HBA 8, HBD 0, PSA 78.59, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCC1
InChIKey: TWHFIQZDJROTNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 1.16, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cc2s1
InChIKey: OTLXSFRIGGQCOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.57, ALogP 3.65, HBA 6, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIKey: YYMPFTKVJYBPIP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.19, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C
InChIKey: FPYKNVAVBNYUAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.61, ALogP 2.09, HBA 6, HBD 1, PSA 82.19, QED 0.69
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1cc(C=O)c2ccccc21
InChIKey: PQBHBHHTOYBCMK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.43, ALogP 1.87, HBA 6, HBD 1, PSA 92.75, QED 0.61
Compound (SMILES): O=C(O)[C@@H](Br)[C@@H](Br)c1ccccc1[N+](=O)[O-]
InChIKey: ZZBGCCIQPYEBFF-YUMQZZPRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 352.97, ALogP 2.88, HBA 3, HBD 1, PSA 80.44, QED 0.51
Compound (SMILES): Cc1nnc(SCC(=O)NCc2cccs2)n1-c1ccccc1
InChIKey: ZWYJFGIFWNSGMR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.47, ALogP 3.05, HBA 6, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Brc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: JGXQMNJFMJIQGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.22, ALogP 5.29, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O
InChIKey: PKADYRONFOJIFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 2.8, HBA 5, HBD 2, PSA 92.16, QED 0.89
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3cccs3)nc2c1
InChIKey: GXHDBPPIXLGEEE-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 271.35, ALogP 2.63, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CSc1ccccc1NC(=O)c1ccncc1
InChIKey: LNHTZWDTPVEENH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.32, ALogP 3.06, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Clc1nn2cnnc2c2ccccc12
InChIKey: BSXQUTKJCQAPNE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 204.62, ALogP 1.93, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1
InChIKey: LRGXJHPESRPBJJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.41, ALogP 3.06, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): COc1ccccc1CCNCc1ccc(OC)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: RLBYXCAKGNKNLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.41, ALogP 3.05, HBA 5, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): O=C1OC(c2ccccc2)=C/C1=C/N1CCOCC1
InChIKey: ZHGHLOXRNXBYCM-QBFSEMIESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 257.29, ALogP 1.8, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCCNC(=O)c1ccc2snnc2c1
InChIKey: VPDGEUJRACYZJC-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 221.28, ALogP 1.83, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: NGKMFCIKIULALB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 439.52, ALogP 3.41, HBA 9, HBD 1, PSA 98.48, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIKey: SMABSHDWPUZYIH-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.31, ALogP 2.3, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cn1c(S)nnc1Cc1ccccc1
InChIKey: MJOLNPWSILTXMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 205.29, ALogP 1.69, HBA 4, HBD 1, PSA 30.71, QED 0.76
Compound (SMILES): Clc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C2CCCCC2)c1
InChIKey: OFFNWZLBVFKPIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.98, ALogP 4.04, HBA 8, HBD 0, PSA 72.84, QED 0.66
Compound (SMILES): O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCCCCC1
InChIKey: PWPJAPFMJVZALW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.35, ALogP 2.76, HBA 5, HBD 0, PSA 63.91, QED 0.85
Compound (SMILES): O=C(O)C1Nc2c(cccc2N2CCOCC2)C2C=CCC12
InChIKey: BUBNBCQHMMYXBQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccs2)cc1
InChIKey: JOVMGMZFXVTCIX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.5, ALogP 4.27, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)cc(OC)c1OC
InChIKey: PRBSTRIXDPRZHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.4, ALogP 3.72, HBA 6, HBD 1, PSA 82.82, QED 0.73
Compound (SMILES): CNc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: LUDSCLCPTPEDMN-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 229.31, ALogP 3.33, HBA 3, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nnc(C)s2)c(C)c1
InChIKey: UVBVSMRNEHTKCD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.43, ALogP 3.75, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: NJJOWZVJSBJYHI-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 341.79, ALogP 5.07, HBA 3, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): CC(=O)C1=C(OC(=O)C(C)C)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: HZEYMJITWQMCBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.47, ALogP 3.35, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): S=C(N=Nc1ccccc1)NNc1ccccc1
InChIKey: UOFGSWVZMUXXIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.33, ALogP 3.67, HBA 3, HBD 2, PSA 48.78, QED 0.5
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1
InChIKey: BOWOVJLISAEBCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.34, ALogP 3.49, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1
InChIKey: DFGISFZAZZHKLM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.07, ALogP 6.02, HBA 6, HBD 1, PSA 102.01, QED 0.24
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: ANKFQWHQDOQCHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.48, ALogP 4.45, HBA 4, HBD 3, PSA 71.2, QED 0.44
Compound (SMILES): CC(=O)NCC(=O)OCC(=O)c1ccc(C)cc1
InChIKey: RUAHUBCZQYFIGF-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 249.27, ALogP 0.86, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CN(C)CCNS(=O)(=O)N(C)C
InChIKey: IPPSFRVANWBARO-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 195.29, ALogP -1.06, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccccc1
InChIKey: RZGPCBWJMYHLET-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.29, ALogP 1.82, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: PKXDNBNSQBZKFO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 262.29, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.92
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)NCc3ccccc3)cc2C1=O
InChIKey: DXRQRJYHQXRXFD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 2.23, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: XZMSVZSBWKIRSP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COc1ccc(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccccc2)cc1
InChIKey: DUGBJYYJNCDOQE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.44, ALogP 4.77, HBA 5, HBD 1, PSA 90.7, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: PMPMWODVOPSICU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.39, ALogP 1.21, HBA 5, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): COc1cc(-c2nnc(-c3ccncc3)o2)ccc1OCc1ccccc1
InChIKey: SJVOYEFNAJOLKU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 4.39, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: FUPIXWKXEKNCSC-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 300.31, ALogP 1.55, HBA 6, HBD 1, PSA 91.51, QED 0.83
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1
InChIKey: AYNYOFBZPWQVCY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.29, ALogP 2.52, HBA 7, HBD 2, PSA 93.3, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)c2cnc3c(F)cc(F)cc3c2O)cc1
InChIKey: GJUIMUVWAZWGHK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.28, ALogP 3.76, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): C1CCCCCC(=NNc2nn[nH]n2)CCCCC1
InChIKey: MMEMZZTXJSJWHS-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54727 nM (pChEMBL 4.26200008392334)
Descriptors: MW 264.38, ALogP 3.27, HBA 5, HBD 2, PSA 78.85, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(/C(C#N)=C(\O)CCl)n2)cc1
InChIKey: IUEGFYOXWKIPLD-QBFSEMIESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.78, ALogP 4.15, HBA 4, HBD 1, PSA 56.91, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: XXXXUNMGBLAEHU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.57, ALogP 5.05, HBA 4, HBD 1, PSA 62.54, QED 0.37
Compound (SMILES): CCCOc1ccc(S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: KDYGQGXSXKSUEN-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.23, ALogP 1.32, HBA 6, HBD 1, PSA 98.23, QED 0.83
Compound (SMILES): c1ccc2c(c1)nc1n2CCN1CCNC1CCCCC1
InChIKey: LWONPDBXRUFQNA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.41, ALogP 2.78, HBA 4, HBD 1, PSA 33.09, QED 0.94
Compound (SMILES): COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(O)nc2c1
InChIKey: GMHURMVEICUXQA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.53, ALogP 3.58, HBA 9, HBD 1, PSA 102.08, QED 0.35
Compound (SMILES): COc1ccc(CN(C(C)=O)c2cccc(C)c2C)cc1
InChIKey: CTRFJCBFOBCGDD-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 283.37, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: ZUEMXHQFLKFLGG-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 385.53, ALogP 1.28, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): Cc1cc(C)cc(OCCCCCNCCO)c1
InChIKey: HCJBWSGTQDIJKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.37, ALogP 2.43, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Cl)cc1Cl
InChIKey: ATCRIUVQKHMXSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCN(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1=O.O=CO
InChIKey: CUQUNFKNVRHPGR-ZXRBMNSTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 446.55, ALogP 3.61, HBA 5, HBD 2, PSA 87.47, QED 0.58
Compound (SMILES): CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1
InChIKey: ZDDLFUPFHBRNTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.43, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccccc1[N+](=O)[O-]
InChIKey: XEYLVIMKRXECCW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.28, ALogP 3.4, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O
InChIKey: SKJNXRZJJZGQMF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 1.27, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCSC2CCCCC2)c1
InChIKey: YRLVIDMQKIECEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.46, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)NC(C(=O)O)NS2(=O)=O
InChIKey: YTQJQBDGNSMGPW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 242.26, ALogP 0.11, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cccnc12)C(C)C.O=CO.O=CO
InChIKey: AJLGFDXVXXODCH-MOOVBZLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)cc1
InChIKey: TUGNTIFUYCUODJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.28, ALogP 3.73, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): Cc1cccc(OC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1C
InChIKey: SCQJRQLBCZYCBJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.41, ALogP 3.78, HBA 8, HBD 0, PSA 83.68, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1F)C1(c2ccccc2)CC1(Cl)Cl
InChIKey: DQOWDQIAPWGAKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.18, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCSc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1
InChIKey: RFVBTVMRNXFBMX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.4, ALogP 2.26, HBA 6, HBD 2, PSA 92.18, QED 0.49
Compound (SMILES): O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIKey: XXSIXIMSFICNSB-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 440.48, ALogP 0.58, HBA 7, HBD 1, PSA 112.55, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21
InChIKey: CHADEQDQBURGHL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 416.39, ALogP 4.11, HBA 7, HBD 0, PSA 88.13, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: UAAGRYJYIMQKAI-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 347.42, ALogP 4.19, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: HBBGFVBISGDKMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: IBOOCECPFHAHPO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.72, ALogP 0.66, HBA 6, HBD 2, PSA 127.64, QED 0.42
Compound (SMILES): Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1
InChIKey: LWIABPXMVFBJGD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.85, ALogP 2.43, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(N4CCN(c5ccccc5F)CC4)ccc3c2)CC1
InChIKey: XGYBCQCJAODKLQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.6, ALogP 4.12, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): O=C(OCc1ccccc1Cl)c1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1
InChIKey: JQBBYPJVIBSJAH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.3, ALogP 5.05, HBA 6, HBD 0, PSA 69.9, QED 0.39
Compound (SMILES): Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: IYNGNHLSOYMSBN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.35, ALogP 3.27, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CNC(=O)CCCc1nc(-c2ccccc2Cl)no1
InChIKey: BGAMNTIKOWCPAU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 2.46, HBA 4, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccccn2)CC1
InChIKey: KXMVVQPHXQGDDF-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 465.58, ALogP 2.38, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1
InChIKey: LOAVLVYGYCOWPU-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 303.32, ALogP 1.81, HBA 7, HBD 1, PSA 96.44, QED 0.85
Compound (SMILES): CCCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: FOUKFXNAPADHSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.43, ALogP 1.95, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)cn1
InChIKey: ZJCFEGZQUFZKKX-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 257.13, ALogP 2.97, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCCSCCCNC(=O)CC1Oc2ccccc2NC1=O
InChIKey: LWIIDQXYEBUXON-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.43, ALogP 2.43, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): c1ccc(-c2nnn(CCN3CCCCC3)n2)cc1
InChIKey: HLQDIPIJVPRKHZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.34, ALogP 1.83, HBA 5, HBD 0, PSA 46.84, QED 0.84
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1
InChIKey: KQACLSCLTCVQGA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.39, ALogP 3.68, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: LOLYAWJJLWNGPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 326.46, ALogP 1.93, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): Cc1ccc2onc(CNC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2c1
InChIKey: ZBXDNLGXQZZLQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.89, ALogP 4.13, HBA 4, HBD 1, PSA 61.61, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc2c1CCCC2
InChIKey: IBYXZVMHGWMEQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.95, ALogP 5.17, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: SEMMPMQLMKQBQN-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 340.38, ALogP 4.47, HBA 4, HBD 0, PSA 45.81, QED 0.71
Compound (SMILES): CCOC(=O)Cn1c(C)cc(COC)c(C#N)c1=O
InChIKey: QPCVUBPUNYGQLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.28, ALogP 0.74, HBA 6, HBD 0, PSA 81.32, QED 0.73
Compound (SMILES): Cn1c(Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O
InChIKey: WUZVNXGMMVIICA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.7, ALogP 1.48, HBA 5, HBD 1, PSA 56.03, QED 0.89
Compound (SMILES): Cn1c(=O)c2c(nc(NNC(=O)C(F)(F)F)n2C)n(C)c1=O
InChIKey: OPGPXORYZNPDMU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.23, ALogP -1.02, HBA 8, HBD 2, PSA 102.95, QED 0.69
Compound (SMILES): N#Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCCCCC2)cc1
InChIKey: SKZOLTHIWBTQAL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.5, ALogP 3.75, HBA 6, HBD 0, PSA 70.63, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: PQHZWMJPVGUHEL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.51, ALogP 5.09, HBA 3, HBD 1, PSA 52.65, QED 0.66