lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)C1CCCCC1
InChIKey: ZAVJWZNODOBKPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.38, ALogP 4.41, HBA 5, HBD 0, PSA 63.64, QED 0.66
Compound (SMILES): Nc1ccc(C#Cc2ccccc2)cc1
InChIKey: ODFQRHOQXHVJTQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: KPHSUFUEWZLFOG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.41, ALogP 3, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccc(O)c1
InChIKey: CAFOTFFMGDOWMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.45, ALogP 2.34, HBA 7, HBD 2, PSA 110.13, QED 0.58
Compound (SMILES): CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIKey: OMCHZOGNSMGSDM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.42, ALogP 2.29, HBA 6, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)NNc4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: YLTKCVONWFMRLH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.43, QED 0.6
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: GOUKHMWBSWKESU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 386.5, ALogP 4.32, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O
InChIKey: DGFNGIZXCZHTQK-BQYQJAHWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.19, ALogP 2.87, HBA 4, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMBOBIFNRZGOOD-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.87, ALogP 2.33, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)N2CCOCC2)c1C
InChIKey: HMWYUBXYDRJHNB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.43, ALogP 1.91, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=C(c1ccco1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12
InChIKey: CDAUNONVRJVPGQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.44, ALogP 4.44, HBA 4, HBD 0, PSA 55.45, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cn1
InChIKey: LNCUARDABMIVRA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.4, ALogP 3.53, HBA 7, HBD 1, PSA 95.71, QED 0.67
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
InChIKey: KEKBLSZOFATKIT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): Cc1cc(C2=NN=C(NCCc3ccccc3)SC2)c(C)n1CC1CCCO1
InChIKey: IOUBKDMPWNIBMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.56, ALogP 3.92, HBA 6, HBD 1, PSA 50.91, QED 0.81
Compound (SMILES): CC(C)OC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21
InChIKey: CHJWNHFNKBOQQK-OPOADAIRSA-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 428.88, ALogP 1.36, HBA 6, HBD 2, PSA 139.51, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1cccs1
InChIKey: QZUZUNWGNWOPKR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 4.18, HBA 5, HBD 1, PSA 71.41, QED 0.47
Compound (SMILES): COc1ccc2nc3oc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3cc2c1
InChIKey: OEZSBPDYCNVGAX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.49, ALogP 4.38, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1.[Br-]
InChIKey: YZNTZOVSEPPILK-UHFFFAOYSA-M
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 344.35, ALogP 3.12, HBA 5, HBD 0, PSA 77.73, QED 0.32
Compound (SMILES): O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: TWMLFXLDJANXEU-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 373.42, ALogP 3.78, HBA 7, HBD 2, PSA 84.98, QED 0.51
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccccc1
InChIKey: ZALKNVQWNNSMAV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 241.29, ALogP 2.5, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCc1c(C)nc(N2CCOCC2)nc1O
InChIKey: VMLIAWOVWDCAFH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.28, ALogP 0.89, HBA 5, HBD 1, PSA 58.48, QED 0.81
Compound (SMILES): O=C(O)c1ccccc1OCc1ccccc1Cl
InChIKey: WIMYONIKOLZLBM-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 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: KCBFDEFJHMOUNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 552.46, ALogP 7.75, HBA 6, HBD 2, PSA 97.16, QED 0.14
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)N1CCCC1
InChIKey: IVDFPFRCLLSZDB-UJHPFZFGSA-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 252.32, ALogP 2.77, HBA 2, HBD 0, PSA 44.1, QED 0.47
Compound (SMILES): CC1C(c2ccccc2)C(C#N)(C#N)C2(C#N)C(=O)NC1(N)C2C
InChIKey: OQDDBYZZDVFWSE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.37, ALogP 1.38, HBA 5, HBD 2, PSA 126.49, QED 0.81
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: IZWPXAQWINYRBX-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 389.45, ALogP 3.43, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIKey: OPUMIADHMQAMRU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 586.57, ALogP 4.13, HBA 7, HBD 2, PSA 155.79, QED 0.28
Compound (SMILES): COc1cccc(N/C(SCc2ccccc2Cl)=C(/C#N)C(=O)NCc2cccs2)c1
InChIKey: HPJWMJKYHIRCBN-BSYVCWPDSA-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 470.02, ALogP 5.81, HBA 6, HBD 2, PSA 74.15, QED 0.31
Compound (SMILES): Cc1ccnc2nc(C(=O)NC3=NCCS3)nn12
InChIKey: ORNPFKPINMNCGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.3, ALogP 0.27, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIKey: ZCGVBFUBUYFDRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.48, ALogP 0.62, HBA 5, HBD 0, PSA 95.07, QED 0.48
Compound (SMILES): C=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O
InChIKey: GPXYLTXGBMAKRD-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 301.74, ALogP 2.13, HBA 6, HBD 0, PSA 65.6, QED 0.7
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1coc2ccc(O)cc2c1=O
InChIKey: TXRGBSYDSYHVJO-VIZOYTHASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.77, ALogP 2.82, HBA 6, HBD 2, PSA 116.92, QED 0.5
Compound (SMILES): C/C(NCC(C)(C)CN(C)C)=C(/C#N)C(=O)NCc1ccccc1
InChIKey: SFESIDZANJVUFM-BMRADRMJSA-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 328.46, ALogP 2.28, HBA 4, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)c1
InChIKey: BCFZTDJEJGNIIJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 5.15, HBA 4, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: VBKQQQJPTMRHDP-VAWYXSNFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 305.42, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCC(COC)NCc1cn(-c2ccc(OC)cc2)nc1-c1cccc(F)c1
InChIKey: MQRVZQONLUTKMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.47, ALogP 4.2, HBA 5, HBD 1, PSA 48.31, QED 0.6
Compound (SMILES): N=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN12
InChIKey: WXFZVZUZVRZULA-IJFTXDGJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.52, ALogP 3.94, HBA 6, HBD 1, PSA 81.35, QED 0.74
Compound (SMILES): CC1=NC(C)(C)Cc2c(C)cccc21.Cl
InChIKey: ARUXZMVRECABEV-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 187.29, ALogP 3.14, HBA 1, HBD 0, PSA 12.36, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O
InChIKey: FNACFNWYCZZNOP-FNORWQNLSA-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 414.41, ALogP 1.53, HBA 7, HBD 1, PSA 109.52, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1
InChIKey: FTHFPSVBIOTRDF-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 303.38, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: SSXHSBALTRXSJL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.56, ALogP 2.8, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)c(OC)c1
InChIKey: HFSZJYWVIQCBMB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.35, ALogP 2.11, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1
InChIKey: SUDJEEDINOIUJM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.47, ALogP 3.66, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2
InChIKey: VMEDHRYDUGZJAU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.81, ALogP 2.3, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COc1c(N2CCN(C(S)=Nc3ccccc3F)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: GLFHZDRJFZWIQP-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 528.58, ALogP 4.45, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIKey: SVJIFKVIILWEGE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 321.33, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S
InChIKey: GELQSVSBFNOPKO-WMZJFQQLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.24, ALogP 1.88, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl
InChIKey: WOIBMWQSISNYNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.67, ALogP 3.43, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): CC(=O)c1c(N2CCN(C)CC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIKey: LDVYQNAOUYDWSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.52, ALogP 3.48, HBA 6, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1
InChIKey: KQWOSVVTANEMMP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.42, ALogP 2.3, HBA 7, HBD 0, PSA 85.27, QED 0.75
Compound (SMILES): NNC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MHZCKLOUKARQDP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.46, ALogP 1.77, HBA 4, HBD 2, PSA 61.6, QED 0.48
Compound (SMILES): Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1
InChIKey: DWSIOSHAIVWFOQ-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 371.52, ALogP 4.14, HBA 8, HBD 1, PSA 69.62, QED 0.42
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XUMFBMUTFHVMSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.5, ALogP 2.31, HBA 4, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O
InChIKey: AATHMCGKYVGPJC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.39, ALogP -0.18, HBA 10, HBD 0, PSA 130.74, QED 0.46
Compound (SMILES): CC(Cc1ccccc1)NC(=O)NC(C)Cc1ccccc1
InChIKey: ZTPZWUDSURJLNZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.41, ALogP 3.55, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIKey: OVDFCQVMLGTGMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.35, ALogP 3.33, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(C)NC(=O)Cc1ccccc1
InChIKey: GMHPDMRUFOZERK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.36, ALogP 3.73, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(F)cc2)n2c(nc3ccccc32)N1
InChIKey: UMUNIZJNDXHOFR-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 281.29, ALogP 2.46, HBA 5, HBD 2, PSA 68.23, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: GMYBVRNHUDLCBL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCCCC1.Cl
InChIKey: QNKSOBAWXAEOEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.42, ALogP 2.97, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2
InChIKey: GRLKZFZQERPDEJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.47, ALogP 1.39, HBA 8, HBD 2, PSA 119.09, QED 0.54
Compound (SMILES): COc1cc(Cl)cc(CN2CCC(CCC(=O)NC3CC3)CC2)c1OC
InChIKey: NQINUQUMUFNPLG-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 380.92, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CSc1ccc(C2CC(=O)Nc3nc(SC)nc(O)c32)cc1
InChIKey: YJRFNRUNJBPOOZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.44, ALogP 3.1, HBA 6, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): O=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccc(Cl)cc21
InChIKey: WMWBBWXKVNVBAW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.99, ALogP 2.15, HBA 7, HBD 1, PSA 115.45, QED 0.27
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1
InChIKey: LMUVRXJUPIHWKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.85, ALogP 1.11, HBA 6, HBD 1, PSA 106.77, QED 0.61
Compound (SMILES): CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: SIHXFVYNFINCGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 1.74, HBA 6, HBD 2, PSA 108.83, QED 0.75
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3ccncc3)nc2c1
InChIKey: ZORUNCIGSMBZKO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)cc1
InChIKey: ASTLZMIIVJHCMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.75, HBA 5, HBD 2, PSA 67.27, QED 0.56
Compound (SMILES): CCSc1nnc(N(CCC#N)CCC#N)s1
InChIKey: DXVYRHGJEALQAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.38, ALogP 2.28, HBA 7, HBD 0, PSA 76.6, QED 0.71
Compound (SMILES): O=C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2N1
InChIKey: JJZIQMPGYNVDCM-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 292.29, ALogP 3.03, HBA 3, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): N#CC1=C(NCc2ccccc2)C(=O)NCCC1
InChIKey: QOVKPUXINOFQSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 1.46, HBA 3, HBD 2, PSA 64.92, QED 0.84
Compound (SMILES): CC(CN1CCN(C)CC1)OC(=O)c1cccc(Cl)c1.Cl
InChIKey: HJBWMFGNQRCKJK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.8, ALogP 2.13, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3OC)C2=O)cc1
InChIKey: BQKXXCYTLJYYDV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O
InChIKey: ZDCDOZFPRHZADM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.37, ALogP 1.32, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): O=C(O)C1CC(O)CN1C(=O)c1ccco1
InChIKey: YYSZYHSKHCOUJN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 225.2, ALogP -0.06, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2
InChIKey: SFPLHWJWOXRLKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.91, HBA 5, HBD 2, PSA 78.17, QED 0.82
Compound (SMILES): CC(NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: QLGKQCQBGWYTSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 3.01, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2ccccc2C(C)C)c1.O=C(O)C(=O)O
InChIKey: PTDPBZQFRVCOBI-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 326.44, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: DQSAUMZVVYHSCA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.35, ALogP 4.12, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1
InChIKey: RZLNUPXEWRAQCG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.54, ALogP 2.55, HBA 8, HBD 3, PSA 153.78, QED 0.43
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1c(Cl)cccc1Cl.Cl
InChIKey: BDBPGDCZKMEALN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.36, ALogP 4, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: DFGIHKHRNQUTLW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.54, ALogP 3.13, HBA 4, HBD 0, PSA 47.1, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(CC(C)C)nc32)cc1
InChIKey: ABFDZTCFUATTQO-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 325.37, ALogP 2.13, HBA 6, HBD 2, PSA 106.92, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)cc2C)cc1
InChIKey: VFTASNNRFPYDCQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.31, ALogP 2.45, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1cn(Cc2ccccc2Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIKey: UJSGFWSXIZGTOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.37, ALogP 0.1, HBA 6, HBD 2, PSA 109.72, QED 0.69
Compound (SMILES): CSc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIKey: SIDRJPYDENGNRL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.49, ALogP 3.69, HBA 6, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccs4)ccc3n2CC)CC1
InChIKey: PFXZNBZZKNAIQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 3.64, HBA 7, HBD 1, PSA 79.7, QED 0.63
Compound (SMILES): CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1
InChIKey: MNTSESUUQOVRJQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.36, ALogP 3.84, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)cc(=O)nc2C)cc1
InChIKey: JCFOPMYFHGAKFB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 3.52, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2
InChIKey: DRSWSIYULRPJJV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.51, ALogP 1.76, HBA 2, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C)c(CC)c3C(=O)OCC)nnc12
InChIKey: YZLURJSJGGIYKT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.63, ALogP 4.07, HBA 10, HBD 1, PSA 107.59, QED 0.21
Compound (SMILES): CCN(CC)CCN(CC)Cc1ccccc1Br
InChIKey: ANSXVBZJJMRUEA-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 313.28, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1
InChIKey: OQXPOYUFFWJDRL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.52, ALogP 0.65, HBA 8, HBD 2, PSA 148.18, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=Nc2ccc3[nH]c(O)nc3c2)c2ccc(F)cc2)cc1
InChIKey: ZOHPCPMEHXPMMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.46, ALogP 3.77, HBA 5, HBD 3, PSA 107.44, QED 0.34