lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc(O)cc(-c2ccccc2)n1)Nc1ccc(F)c(F)c1
InChIKey: UZVGELHFAYSCTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.38, ALogP 3.86, HBA 5, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnccn1
InChIKey: RTFVCETVRSNTIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.36, ALogP 2.07, HBA 5, HBD 0, PSA 72.39, QED 0.76
Compound (SMILES): Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1Cl
InChIKey: ITQRUBZAMQULTO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 266.68, ALogP 2.22, HBA 3, HBD 1, PSA 69.97, QED 0.89
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: ZZKVQYACFSFRNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 5.28, HBA 4, HBD 2, PSA 76.24, QED 0.44
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: WOASTPGNSOQWKN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.9, ALogP 3.95, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1
InChIKey: OUBQIEQABONSKT-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 375.43, ALogP 1.3, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): CSc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1
InChIKey: GKXYBUHUMGKAQY-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 307.42, ALogP 4.55, HBA 4, HBD 1, PSA 29.85, QED 0.7
Compound (SMILES): COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-MELADBBJSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccccc2C(=O)OC)c1
InChIKey: MWYZSSQXTXCHGF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.46, ALogP 3.17, HBA 7, HBD 1, PSA 95.22, QED 0.47
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: VMANASJNJCMQIT-CCEZHUSRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.55, ALogP 5.02, HBA 4, HBD 1, PSA 45.47, QED 0.36
Compound (SMILES): Cc1ccc(OC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIKey: WSDRQZPNKRFPCD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 283.35, ALogP 1.58, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): CC(Oc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QHXOQLHLAFXSIO-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.37, ALogP 1.37, HBA 6, HBD 2, PSA 127.64, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1
InChIKey: YUCRWFNHSPAFNJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.56, ALogP 2.76, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)cc1OC
InChIKey: TYMZDEZGPOGTNK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.54, ALogP 4.59, HBA 6, HBD 1, PSA 75.13, QED 0.46
Compound (SMILES): CCN(C(=O)C1=COCCO1)c1nc2c(C)cccc2s1
InChIKey: FZHQBHFXDMGAQH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.37, ALogP 2.85, HBA 5, HBD 0, PSA 51.66, QED 0.87
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIKey: KMZREGRJNGBBIZ-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 567.72, ALogP 6.58, HBA 8, HBD 0, PSA 79.6, QED 0.16
Compound (SMILES): COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C
InChIKey: XJJAALYAYYMMKH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 2.5, HBA 5, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-BBGACYKPSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C
InChIKey: CCOVQMBWQASVQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.53, ALogP 4.24, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C
InChIKey: ZVUKROQDBKIPAT-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 = 149.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.51, ALogP 2.77, HBA 10, HBD 1, PSA 107.96, QED 0.43
Compound (SMILES): Cc1cc(N2CCCC2=O)c(N)cc1N
InChIKey: WPZNQKQPVUYSGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 205.26, ALogP 1.29, HBA 3, HBD 2, PSA 72.35, QED 0.68
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CZINSDVPNPAXDU-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 516.62, ALogP 4.43, HBA 6, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: FMBUUIYPZIAMCB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.35, ALogP 2.51, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(Cl)c1
InChIKey: ADIXXZRCENEFAG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 341.8, ALogP 4.14, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1
InChIKey: CHIIKGKPQMCWHO-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 493.99, ALogP 2.98, HBA 7, HBD 2, PSA 118.22, QED 0.37
Compound (SMILES): COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIKey: ASRFTFPMLPWDII-MAUKXSAKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.47, ALogP 3.37, HBA 6, HBD 1, PSA 90.24, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIKey: QKXYXSPMMQZDDM-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 470.55, ALogP 2.77, HBA 7, HBD 1, PSA 102.76, QED 0.59
Compound (SMILES): N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1
InChIKey: BHRZLQXUNCBBJD-SEYXRHQNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.36, ALogP 3.43, HBA 4, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: WTNCQMJRJLLXFO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 515.54, ALogP 3.13, HBA 8, HBD 1, PSA 137.31, QED 0.3
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C
InChIKey: BXWAOHFHCGZMGO-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 443.44, ALogP 1.7, HBA 7, HBD 1, PSA 123.6, QED 0.71
Compound (SMILES): CCc1ccc(OC)c(-c2csc(N)n2)c1
InChIKey: DEYAQVTUHVQVMG-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 234.32, ALogP 2.96, HBA 4, HBD 1, PSA 48.14, QED 0.89
Compound (SMILES): C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HOHJGPDAAXLSLJ-LJYZBVLISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.5, ALogP 3.38, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: NBOVYESWDPHPIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.32, ALogP 2.42, HBA 8, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)NCCOc1ccc(Cl)cc1
InChIKey: HBYLTSVRVCYNLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.76, ALogP 3.07, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): Oc1c(C(O)(c2ccccc2)c2ccc3ccccc3c2O)ccc2ccccc12
InChIKey: GFHLSVFXRWFTIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.45, ALogP 5.69, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: BCZOUNIDJGNHQT-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 440.59, ALogP 3.96, HBA 7, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): Cn1c(C(=O)N2CCCc3ccccc32)cc2sccc21
InChIKey: MREOFXWHBGCHBO-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 296.39, ALogP 3.83, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): CCc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1
InChIKey: WPTMGOBLYQHYGK-JXMROGBWSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.51, ALogP 3.32, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1Cl
InChIKey: YIZANRGJGWABKE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.8, ALogP 2.5, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): Cc1ccsc1C(=O)N(c1nc2ccccc2s1)c1c(C)cccc1C
InChIKey: BFEKQJJMKVEHSC-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 378.52, ALogP 6.26, HBA 4, HBD 0, PSA 33.2, QED 0.42
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(OC)c(OC)c1
InChIKey: XCHAASNWXPUTEA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.71, ALogP 4.85, HBA 8, HBD 0, PSA 108.22, QED 0.33
Compound (SMILES): C=CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21
InChIKey: MDCVWIVWPWVQIQ-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 354.36, ALogP 1.93, HBA 6, HBD 0, PSA 76.63, QED 0.38
Compound (SMILES): CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3
InChIKey: GXTLJSGDMQXDSZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.33, ALogP 1.6, HBA 6, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): Cc1ccc(SCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIKey: GBOYZLUWSTYECS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.41, ALogP 3.73, HBA 4, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIKey: MEZJKTNGSGYEKS-DEDYPNTBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.3, ALogP 4.47, HBA 5, HBD 3, PSA 138.64, QED 0.24
Compound (SMILES): Cn1c(=O)cc(N2CCCCC2)[nH]c1=O
InChIKey: FPQAECSZKHNHNQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 209.25, ALogP 0.06, HBA 4, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): CC(NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)c1ccccc1
InChIKey: XFTNVNQQWZYDTK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4508 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.53, ALogP 4, HBA 4, HBD 2, PSA 79.26, QED 0.54
Compound (SMILES): CCCC(C)C(=O)Nc1ccncc1
InChIKey: URYNWRIYQMXUID-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 192.26, ALogP 2.46, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: PDICTQOLNNCZDI-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  34080 nM (pChEMBL 4.4679999351501465)
Descriptors: MW 488.57, ALogP 1.89, HBA 7, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1
InChIKey: RJLBCUMJFKZFEK-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 455.87, ALogP 2.9, HBA 5, HBD 2, PSA 77.57, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1C
InChIKey: YLOWDSTZZVRWLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(Nc1ncccc1Cl)c1cc2ccccc2o1
InChIKey: PJKOQNXSUDKEGW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIKey: PEOXNYIVSJEGLR-ACXCVDCASA-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 555.59, ALogP 2.71, HBA 7, HBD 0, PSA 117.44, QED 0.34
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1NCc1ccco1
InChIKey: YJZZNAHNXAVRCS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.27, ALogP 3.42, HBA 5, HBD 1, PSA 74.99, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(Cl)c3)on2)sc(C(C)=O)c1C
InChIKey: JJBKMRIAQXROCG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.89, ALogP 5, HBA 7, HBD 1, PSA 98.5, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCSCc1ccccc1
InChIKey: ADCRMCVRXPLBKO-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.42, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2csc(C(C)=O)c2)CC1
InChIKey: DGGBLLLJZNSFKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.56, ALogP 4.35, HBA 6, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYYONMRKDWZZKA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.99, ALogP 4.67, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CC(OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1)c1ccccn1
InChIKey: RAMFRUQUUHYKGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.48, ALogP 3.69, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): C=CCn1c(S)nnc1C(CC(C)C)CC(C)O
InChIKey: LEGLSVUVSHFHNC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.41, ALogP 2.65, HBA 5, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3CCCN3c3cc(C(F)(F)F)ccc32)cc1
InChIKey: FKRDXYKXWCMLIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.43, ALogP 3.89, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1
InChIKey: XLVYLCMDEIQVSF-SOFGYWHQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.38, ALogP 2.82, HBA 5, HBD 2, PSA 72.73, QED 0.65
Compound (SMILES): COc1cc(-c2nc3ncccn3c2Nc2ccc(C)cc2C)ccc1O
InChIKey: KIPPXLRQAYQBSL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: YZQKGRSNLHJEED-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.47, ALogP 4.23, HBA 6, HBD 1, PSA 79.16, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12
InChIKey: JTTLQOYKPSLGDP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.44, ALogP 3.65, HBA 7, HBD 1, PSA 64.22, QED 0.57
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1)C(=O)NCCCn1ccnc1
InChIKey: DJWIMNQNQGHKNG-ITYLOYPMSA-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 546.61, ALogP 5.57, HBA 7, HBD 1, PSA 97.76, QED 0.13
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZGJYLYJRTCPHDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.33, ALogP 4.3, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIKey: UGTCQNZJDLMHSO-CVRLYYSRSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.41, ALogP 3.65, HBA 2, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): COCCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: OWVHUQXTGHQGDL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 510.55, ALogP 1.47, HBA 9, HBD 2, PSA 145.95, QED 0.35
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: YJGTWDONVFAZIS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.62, ALogP 6.01, HBA 5, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1
InChIKey: KWZKTSUUZJDQKQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 537.86, ALogP 4.94, HBA 5, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): COCc1cc(C)nc2sc3c(=O)oc(C)nc3c12
InChIKey: SXJKTOXHZOOLDU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.32, ALogP 2.56, HBA 6, HBD 0, PSA 65.22, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1
InChIKey: CPPPIJCJJRDPPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.27, ALogP 1.98, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccncc2)N1CCN1CCOCC1
InChIKey: YJAAHKFDCOFFTP-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 409.42, ALogP 2.2, HBA 6, HBD 0, PSA 75.88, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)C(=O)NC1CCCCC1
InChIKey: QUWYUNLLCKJZKF-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 319.36, ALogP 0.91, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCCC1
InChIKey: QLPCICJMQRAXDA-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 381.55, ALogP 4.85, HBA 6, HBD 0, PSA 46.84, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)cc1OCC
InChIKey: UKTOGNNLSYPQFN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 2.58, HBA 8, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2N=C(c2ccccc2)C1Br
InChIKey: GYTOODLZJOYSOY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.17, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CC2SC(Nc3ccccc3)=NC2=O)c(OC)c1
InChIKey: QXHPMWQIVLUHNI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.45, ALogP 3.14, HBA 6, HBD 2, PSA 89.02, QED 0.79
Compound (SMILES): Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1.Cl
InChIKey: ATUQBHZGQQAAJX-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 421.61, ALogP 5.39, HBA 4, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: ITAXYYNQZUTCNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.42, ALogP 3.84, HBA 6, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: DVEMXRNOYCOSKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.34, ALogP 3.57, HBA 4, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: YJMXSRRGUUFYRB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.35, ALogP 0.23, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: GODLESIASLLMLD-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 335.86, ALogP 3.52, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3cccc(OC)c3)nc(C)c2c1
InChIKey: ZVQFHESFSLLHPK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.5, ALogP 3.69, HBA 5, HBD 3, PSA 107.01, QED 0.34
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12
InChIKey: DFUFJXQPMSKHNL-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 348.4, ALogP 2.99, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): CCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC
InChIKey: WTMRIHAKVBJIBD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.47, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1n[nH]c(N2CCCCC2)c1[N+](=O)[O-]
InChIKey: YHPDGPCBJKDJJO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 210.24, ALogP 1.62, HBA 4, HBD 1, PSA 75.06, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: ZBBZIYGBUIXQFA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.3, ALogP 4.26, HBA 4, HBD 1, PSA 71.44, QED 0.75
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccc(Br)cc1
InChIKey: IVDBCHMLCONBKZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.22, ALogP 4.29, HBA 3, HBD 2, PSA 62.18, QED 0.4
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O
InChIKey: XYSBXWHOPFBPGQ-NVNXTCNLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.54