lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(OC)c(O)c1
InChIKey: FPDFLJHTNORBRP-PTGBLXJZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.47, ALogP 3.42, HBA 8, HBD 2, PSA 114.65, QED 0.42
Compound (SMILES): Cc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1
InChIKey: OLDSEOQHHWRSNL-GIJQJNRQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.2, ALogP 4.26, HBA 5, HBD 1, PSA 71.51, QED 0.71
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1[nH]nc2c1CCCC2
InChIKey: BJZTYTBIBJJPIJ-QGMBQPNBSA-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 337.21, ALogP 3.36, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)cc2)cn1
InChIKey: PROVLXVFIJPXJL-MSXFZWOLSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.38, ALogP 3.51, HBA 5, HBD 1, PSA 80.65, QED 0.32
Compound (SMILES): CC/C(=N/NC(=O)CCC(=O)Nc1ccccc1OC)c1ccccc1
InChIKey: VIMMQUVEANYKEL-JWGURIENSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.42, ALogP 3.34, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): COC(=O)c1ccc(/C=N/N2C(=O)CN(C(C)C)C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: ZHDALENJLZAVPB-ZMOGYAJESA-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 423.47, ALogP 2.85, HBA 7, HBD 0, PSA 88.51, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: AJYFTNFDVQCBIS-WYMPLXKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): Cc1cc(/C=N/NS(=O)(=O)c2ccc(F)c(Cl)c2)no1
InChIKey: ZSRIOUQPKYSYFR-MKMNVTDBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.73, ALogP 2.09, HBA 5, HBD 1, PSA 84.56, QED 0.69
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/N1CCOCC1
InChIKey: YMOZQYUYQCAMID-WLRTZDKTSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 264.21, ALogP 0.8, HBA 5, HBD 2, PSA 73.74, QED 0.77
Compound (SMILES): C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(O)cc1
InChIKey: PASYBYVMUAGUEZ-OQKWZONESA-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 = 2924 nM (pChEMBL 5.53000020980835)
Descriptors: MW 430.53, ALogP 1.55, HBA 6, HBD 2, PSA 102.31, QED 0.53
Compound (SMILES): COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1
InChIKey: CYIBANLEFHOOJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 3.1, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(/C=N/O)NCCCn1ccnc1
InChIKey: LWMFQSCWZHDRNC-IZZDOVSWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 196.21, ALogP -0.15, HBA 5, HBD 2, PSA 79.51, QED 0.3
Compound (SMILES): O/N=C1/CCSc2ccccc21
InChIKey: RARVWGVWROHFMP-NTMALXAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.24, ALogP 2.36, HBA 3, HBD 1, PSA 32.59, QED 0.49
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1ccc(Cl)cc1
InChIKey: VPCZBBNDFOPQJL-JAIQZWGSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 383.8, ALogP 3.79, HBA 5, HBD 2, PSA 113.28, QED 0.4
Compound (SMILES): COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cncc(Br)c2)cc1
InChIKey: DEOGAQKXMKLLSK-HIXSDJFHSA-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 422.28, ALogP 4.46, HBA 3, HBD 0, PSA 54.79, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\n2nnnc2N)o1
InChIKey: CEVMYQYFWPWJJF-CHHVJCJISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.28, ALogP 1.61, HBA 9, HBD 1, PSA 138.26, QED 0.44
Compound (SMILES): CCCCCCC(=O)N/N=C1\CCCc2ccccc21
InChIKey: RTKAINUPXMBVMW-FBMGVBCBSA-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 272.39, ALogP 3.81, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccncc3)ccc21
InChIKey: BOXBJICKVKJLEP-VCHYOVAHSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.33, ALogP 1.04, HBA 6, HBD 1, PSA 81.28, QED 0.58
Compound (SMILES): C/C(=N\N1CCN(C)CC1)c1ccc(OC(F)F)cc1
InChIKey: XGTKSZJYIBQSBK-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.32, ALogP 2.26, HBA 4, HBD 0, PSA 28.07, QED 0.79
Compound (SMILES): C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N/N=C/c1ccco1
InChIKey: SFUUXISYGXLKHO-HMGLBJTLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.87, ALogP 4, HBA 5, HBD 0, PSA 58.17, QED 0.44
Compound (SMILES): CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21
InChIKey: CGVOPGFFYAKNBF-ZZEZOPTASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.37, ALogP 3.36, HBA 5, HBD 1, PSA 87.84, QED 0.4
Compound (SMILES): C=CCOc1ccccc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O
InChIKey: UGWIRIWVPPQONZ-UYRXBGFRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.47, ALogP 3.99, HBA 7, HBD 0, PSA 69.63, QED 0.41
Compound (SMILES): Cc1ccc2c(n1)CC(C)(C)C/C2=N\O
InChIKey: QHQDIDIONQYSLD-SDNWHVSQSA-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 204.27, ALogP 2.54, HBA 3, HBD 1, PSA 45.48, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N/N=C/c2sccc2C)nc2ccccc2c1=O
InChIKey: HXEWNHZVWFLLIM-ZMOGYAJESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.57, ALogP 4.31, HBA 7, HBD 1, PSA 76.35, QED 0.21
Compound (SMILES): CC(/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1)=C\c1ccco1
InChIKey: XYMITIKKJQDUCP-VRMGELTQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.58, ALogP 4.72, HBA 8, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): CCOC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: HBYOZLCOLIUHBF-SRZZPIQSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 4.42, HBA 4, HBD 1, PSA 55.62, QED 0.54
Compound (SMILES): COc1cc(OC)nc(N/N=C(\c2ccccc2)c2ccncc2)n1
InChIKey: LXUVRLSCWQECPK-OQKWZONESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2.75, HBA 7, HBD 1, PSA 81.52, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)o1
InChIKey: SFMGCASPQWRGSS-CIAFOILYSA-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 417.87, ALogP 3.81, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): CN1C(=O)CS/C1=N/CC12CC3CC(CC(C3)C1)C2
InChIKey: UIHQGGFJFJXYTH-JQIJEIRASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.42, ALogP 2.76, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COC(=O)/C(Nc1ccccc1)=C(\C(=O)C(=O)N(C)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: ZQDSMAYGKWOEIL-QURGRASLSA-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 476.92, ALogP 4.29, HBA 6, HBD 1, PSA 92.78, QED 0.13
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)Cc1ccccc1
InChIKey: OKLQDWMQYRWFIC-WOJGMQOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.33, ALogP 1.84, HBA 4, HBD 2, PSA 87.99, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2C)o1
InChIKey: DNUPXIQXZOJCNF-QGMBQPNBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.33, ALogP 1.68, HBA 6, HBD 2, PSA 126.84, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1
InChIKey: LGLNMHIPVWTTFV-UDWIEESQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 1.55, HBA 4, HBD 2, PSA 83.45, QED 0.48
Compound (SMILES): COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: KUEMSTWMEDTRFJ-QRVIBDJDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.91, ALogP 4.15, HBA 7, HBD 1, PSA 120.13, QED 0.28
Compound (SMILES): CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)SC3CS(=O)(=O)CC32)cc1
InChIKey: PFVOIHMNXBYXST-DQRAZIAOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.62, ALogP 3.32, HBA 5, HBD 0, PSA 70.05, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1
InChIKey: RVFWHCHTJGABLD-ATJXCDBQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 4.2, HBA 4, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1
InChIKey: ZXELGOZHHPQIAN-UFWORHAWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.78, ALogP 3.22, HBA 7, HBD 2, PSA 88.22, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: CSOPBQMSXNQNIS-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.39, ALogP 2.94, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: VYTFTUVYTILKKC-CIAFOILYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.45, ALogP 3.39, HBA 4, HBD 3, PSA 82.95, QED 0.56
Compound (SMILES): CO/C(O)=C1\CSC\C1=N/c1ccccc1NC(=O)CCCC(=O)O
InChIKey: SAJNEQNUSZFMFC-CBXDKUCNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.42, ALogP 3.12, HBA 6, HBD 3, PSA 108.22, QED 0.64
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cccc(OCCOc3ccccc3)c2)s1
InChIKey: IWIZRXVCGOHVJB-FYJGNVAPSA-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 397.46, ALogP 2.27, HBA 8, HBD 2, PSA 111.72, QED 0.33
Compound (SMILES): O=C(CSc1nnc(O)nc1O)N/N=C/c1ccccc1O
InChIKey: ADEPMQHQGIOXCL-WLRTZDKTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.32, ALogP 0.23, HBA 9, HBD 4, PSA 140.82, QED 0.35
Compound (SMILES): CSc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2Cl)cc1
InChIKey: LQZUSEYSBFNBAI-DJKKODMXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.72, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIKey: KLLWPVIDHMACGB-ZCXUNETKSA-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 342.38, ALogP 3.01, HBA 6, HBD 0, PSA 73.8, QED 0.54
Compound (SMILES): COC(=O)c1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1
InChIKey: BKTTWHPGQWACHG-UKWGHVSLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.8, ALogP 2.85, HBA 6, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): CC/C(O)=C1/C(=O)NC(=O)N(C2CCCCCC2)C1=O
InChIKey: GBUZQFYRMOEXMF-ZHACJKMWSA-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 280.32, ALogP 2.01, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(O)c1cc2c(o1)CCC/C2=N\O
InChIKey: RSOVEXHEJLZMQS-UXBLZVDNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 195.17, ALogP 1.49, HBA 4, HBD 2, PSA 83.03, QED 0.52
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: PBCCGDNGEDHIQB-WYMPLXKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.4, ALogP 3.07, HBA 9, HBD 1, PSA 138.59, QED 0.18
Compound (SMILES): CCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O
InChIKey: WTXYTRDODISRJZ-ROAQJCPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.5, ALogP 4.33, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1
InChIKey: GCAVNCINXJNLED-DTQAZKPQSA-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 = 22787 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.7, ALogP 3.15, HBA 3, HBD 2, PSA 58.61, QED 0.37
Compound (SMILES): CCOc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: JIZJRSNIKWMADT-UFFVCSGVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.82, ALogP 2.93, HBA 4, HBD 2, PSA 95.22, QED 0.46
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NC(=S)NC(C)C)cc1
InChIKey: NZBRDGAGPLPQPH-KGENOOAVSA-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 354.52, ALogP 3.92, HBA 3, HBD 2, PSA 39.66, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1C
InChIKey: PUIANGFXJAMSMY-HTXNQAPBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 3.51, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): COCc1n[nH]c(O)c1/C=N/N1CCOCC1
InChIKey: GTHUSFQULVONDT-IZZDOVSWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP -0.07, HBA 6, HBD 2, PSA 82.97, QED 0.72
Compound (SMILES): COc1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC
InChIKey: ZMLHNRUGPKTJLE-AQTBWJFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.36, ALogP 3.54, HBA 6, HBD 1, PSA 80.3, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc2ccccc2c1
InChIKey: OIRWRDXJUWDKQD-PCLIKHOPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 4.41, HBA 6, HBD 1, PSA 72.17, QED 0.29
Compound (SMILES): CC(C)=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2
InChIKey: NIKTVJBEPBFYRV-KNTRCKAVSA-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 342.4, ALogP 1.59, HBA 7, HBD 0, PSA 77.58, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(/N=C/c2c(C(F)(F)F)nn(C)c2O)cc1
InChIKey: HLGBUOYFUXDVBK-QGMBQPNBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.36, ALogP 2.15, HBA 6, HBD 1, PSA 87.79, QED 0.83
Compound (SMILES): Cn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: AWBYEAAGBARUJV-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.33, ALogP 3.81, HBA 3, HBD 1, PSA 45.97, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(Cl)cc1
InChIKey: HDBLJWPNSZISRV-CXUHLZMHSA-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 259.7, ALogP 2.5, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCOC(=O)N/N=C\c1sccc1C
InChIKey: USJXPEHEQNKZMD-POHAHGRESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 212.27, ALogP 2.14, HBA 4, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C/c1cc(Br)cc(OC)c1O
InChIKey: KYTBSRGZGIVYMT-BHGWPJFGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 557.43, ALogP 2.98, HBA 11, HBD 2, PSA 132.34, QED 0.13
Compound (SMILES): Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1cccnc1
InChIKey: NATSJEDPNROWRU-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.01, HBA 4, HBD 1, PSA 67.24, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C3\CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: DPQZJHQLTOUGPF-ZXVVBBHZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): CCCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12
InChIKey: CKVNQYMVLRRYTD-AFUMVMLFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.47, ALogP 3.95, HBA 7, HBD 2, PSA 111.33, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(/C=N/CCN3CCNCC3)c2O)cc1
InChIKey: YKONOPSXMXUHKG-LFVJCYFKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.47, ALogP 2.48, HBA 8, HBD 2, PSA 108.82, QED 0.35
Compound (SMILES): O=S(=O)(N/N=C1/CCCc2ccccc21)c1ccc(Br)cc1
InChIKey: YYSQNBQAJUVZLO-VLGSPTGOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.28, ALogP 3.47, HBA 3, HBD 1, PSA 58.53, QED 0.83
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccccc2)=C1O
InChIKey: NUCABUUJPSPOEG-WSDLNYQXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.37, ALogP 4.64, HBA 5, HBD 1, PSA 72.03, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C=C(/N=C\C2=C(O)CC(C)(C)CC2=O)C1
InChIKey: NSQUHDBSXBBLNC-ZDLGFXPLSA-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 289.38, ALogP 3.53, HBA 4, HBD 1, PSA 66.73, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccn1
InChIKey: DVKPORJNYNDWEZ-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 250.31, ALogP 3.32, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: KYBLSCDXUXRBAI-RQZCQDPDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.33, ALogP 1.1, HBA 9, HBD 2, PSA 148.43, QED 0.38
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: JUCYUZOBYVIZFK-LDADJPATSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.42, ALogP 2.47, HBA 4, HBD 2, PSA 54.24, QED 0.52
Compound (SMILES): C/C(=N\N1CCN(c2ccccc2)CC1)c1cccs1
InChIKey: PNECQWSKYCTPIN-SAPNQHFASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.42, ALogP 3.29, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZXKHBXPQXJFMSB-HKWRFOASSA-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 401.27, ALogP 3.76, HBA 6, HBD 1, PSA 84.83, QED 0.37
Compound (SMILES): O=C1NCCCC1C(=O)N/N=C/c1cccc(O)c1
InChIKey: VZDZDICOJYALPG-OVCLIPMQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.28, ALogP 0.37, HBA 4, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cccs1
InChIKey: WUIHKIZIVAHEQN-JBZDNPHWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.33, ALogP 3.18, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CCOc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12
InChIKey: KEZHGZQPCVWTLX-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.41, ALogP 4.7, HBA 4, HBD 1, PSA 46.51, QED 0.55
Compound (SMILES): O=C(CSCc1ccccc1Br)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: SNCOFRUFIKHMSP-AFUMVMLFSA-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 504.45, ALogP 4.22, HBA 5, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CC1=Nc2ncnn2C(c2cccc(F)c2)/C1=C(\O)OC(C)C
InChIKey: VDHWJEDSLINIDX-FYWRMAATSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.34, ALogP 3.31, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NN/C(C)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: QWHDMPYVOGEUNX-BQYQJAHWSA-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 402.27, ALogP 3.24, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1OCCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: HEQIRHGTZBKRNY-UXBLZVDNSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 232.24, ALogP 2.14, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)cc(OC)c1OC
InChIKey: YECYBFZGIGRHBT-MRCUWXFGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.47, ALogP 3.32, HBA 7, HBD 0, PSA 71.28, QED 0.65
Compound (SMILES): C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1ccc(F)cc1
InChIKey: MWLLKKGBQXKFMQ-UUYOSTAYSA-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 432.5, ALogP 3.55, HBA 6, HBD 2, PSA 100.52, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1cccs1
InChIKey: ZLTSMFFIOWWQAR-PCLIKHOPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 4.39, HBA 7, HBD 1, PSA 76.35, QED 0.21
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(N)=O)=C(C#N)C1c1ccccc1
InChIKey: KBDHFYWHXNFHOC-OBGWFSINSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.44, ALogP 3, HBA 6, HBD 2, PSA 108.7, QED 0.76
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: VTHMKTWAVMZVPH-CIAFOILYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.38, ALogP 3.06, HBA 8, HBD 1, PSA 119, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(O)cc2)c1
InChIKey: AVTWJROQUOJFGC-YBFXNURJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 2.5, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc1
InChIKey: NBKPTPPATTYBRZ-KGENOOAVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 2.16, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccccc1F
InChIKey: LSAXWHYRLZPASX-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.33, ALogP 2.69, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): CCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1
InChIKey: ZSAYETVJGXTJPH-XMHGGMMESA-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 314.39, ALogP 3.54, HBA 4, HBD 1, PSA 63.83, QED 0.44