lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ncncc2-c2ccccc2C(F)(F)F)CC1
InChIKey: XGYDYVPWRQWDQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Fc1ccc(Nc2nc(-c3cccc(Cl)c3)c3c(n2)-c2ccccc2OC3)c(F)c1
InChIKey: NGHGFMDMHVLQSR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.83, ALogP 6.38, HBA 4, HBD 1, PSA 47.04, QED 0.42
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21.Cl.Cl
InChIKey: WDEMLQIGYYLRRX-OWVUFADGSA-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 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)C1CCCO1
InChIKey: XPCIKRGSXBDNFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.67, ALogP 2.16, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(-c2ccccn2)nc1C
InChIKey: UGCVLLXXBVTJPK-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 248.31, ALogP 2.69, HBA 5, HBD 0, PSA 52.08, QED 0.78
Compound (SMILES): O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: SIYMNPAJWJOGCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.61, ALogP 3, HBA 6, HBD 0, PSA 79.39, QED 0.49
Compound (SMILES): CC1CCc2nc(NC(=O)C3CCCO3)sc2C1
InChIKey: IAMCBXRRTMKXSZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.37, ALogP 2.39, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cn1c(=O)c2nc(CNCc3ccccc3Cl)[nH]c2n(C)c1=O
InChIKey: URJSUUZUTUVBFY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.78, ALogP 0.9, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OC(=O)c1cccs1
InChIKey: SHHHVQSSWOIPML-SPUZQDLCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.51, ALogP 3.24, HBA 7, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCC(c2ccccc2)C1
InChIKey: ANUKJHFVMGMZPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.35, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Cl.Oc1ccc(CC2(N3CCCC3)CCCCC2)cc1
InChIKey: HUSBFVDODVMBBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.39, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1OC
InChIKey: YPYJMQPUVGBSLF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.53, ALogP 2.23, HBA 8, HBD 1, PSA 107.48, QED 0.55
Compound (SMILES): Cc1cccc(OCC(=O)O/N=C(\N)Cc2cccs2)c1
InChIKey: JKDABKLJSCYEBB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.37, ALogP 2.49, HBA 5, HBD 1, PSA 73.91, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccnc1
InChIKey: LJPWDGJLHWQDME-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.43, ALogP 3.01, HBA 6, HBD 0, PSA 85.16, QED 0.47
Compound (SMILES): C/C(=C\C1CCCCC1)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: MNIBGXRMIAAKQT-QZQOTICOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.57, ALogP 8.37, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): O=C(NNC(=O)c1ccco1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O
InChIKey: HJICBRKGALMGMZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 444.36, ALogP 1.16, HBA 7, HBD 2, PSA 146.1, QED 0.46
Compound (SMILES): CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1
InChIKey: XTHHGLXRVBPKSH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.33, ALogP 0.85, HBA 7, HBD 0, PSA 86.97, QED 0.81
Compound (SMILES): CCOC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: YOBTVGBWVIVOSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.32, ALogP 3.07, HBA 4, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIKey: ZWBYTNOGSNZJMX-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 486.41, ALogP 5.46, HBA 5, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3s2)c1
InChIKey: ZIHZUWORCJECAS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.39, ALogP 3.88, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)CC1
InChIKey: UJQYHMPRPPNBDO-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 470.59, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(S)=Nc3ccccc3OC)CC2)cc1
InChIKey: JLHXXJGZQJUGEB-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 357.48, ALogP 3.44, HBA 4, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIKey: MXEIQMLBKZBGLP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.4, ALogP 2.46, HBA 6, HBD 2, PSA 110.28, QED 0.86
Compound (SMILES): Cc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1
InChIKey: JQOWKNYIXKDGHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.46, ALogP 4.84, HBA 8, HBD 1, PSA 142.43, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1cccc2c1OCCO2
InChIKey: FMTGNGBHGBNWFS-SNAWJCMRSA-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 206.2, ALogP 1.56, HBA 3, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): O=C(CC(=O)c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: IIAUBPLJCDXVKI-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.33, ALogP 1.9, HBA 4, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): CC(=O)Oc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: ZUGFBMFSKBFSOA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.26, ALogP 2.98, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccn2)CC1
InChIKey: XFWNGRAQEZJWPM-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 276.34, ALogP 0.66, HBA 4, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: NPAOIHOLGHORQL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.46, ALogP 3.8, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): O=C1CN(C(=O)COc2ccc(F)cc2Br)c2ccccc2N1
InChIKey: GRMUDBYZMMREEY-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 379.19, ALogP 2.95, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
InChIKey: CEVCMJIVJHMXNP-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 416.93, ALogP 1.9, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3
InChIKey: XCUSFBCLMOHZJW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.38, ALogP 2.6, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): O=C1CC(C2CCCO2)C(=O)N1c1ccccc1
InChIKey: HBOREFWWYMODDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 1.75, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MMYFUBLVYWJTPI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.17, ALogP 2.84, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): C=CCSc1nnc(-c2nnc(SCC=C)n2CC)n1CC
InChIKey: OTUFHJMITYXLMJ-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 336.49, ALogP 3.13, HBA 8, HBD 0, PSA 61.42, QED 0.52
Compound (SMILES): N#CCCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: QRQSGCBNXDCOQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.31, ALogP 3.65, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4)ccc3o2)cc1
InChIKey: LRUDXMZJXKLTNC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.45, ALogP 5.22, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: OUHHMCFDQUOCFE-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 293.32, ALogP 3.42, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1
InChIKey: TXWIYDMNDCSTQH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.37, ALogP 2.76, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CN1CCOCC1
InChIKey: NOCXCVRBIMZTLH-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 263.3, ALogP 0.06, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: QMZMZMPIVBCKJV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.49, ALogP 3.25, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): O=P(Oc1ccccc1)(Oc1ccccc1)C(Nc1ccccc1)c1ccccc1
InChIKey: ULCZSQUMVLKFFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.43, ALogP 7.15, HBA 4, HBD 1, PSA 47.56, QED 0.31
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1Cl
InChIKey: VGEWQWGHRRYTBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.81, ALogP 4.14, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO
InChIKey: QCCPOOBSEFIDFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.61, ALogP 2.86, HBA 9, HBD 2, PSA 130.44, QED 0.34
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1
InChIKey: KIRGJZJYPYDLDD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.53, ALogP 4.02, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)cc1
InChIKey: RRDCBUTWYFUTCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.34, ALogP 3.53, HBA 6, HBD 0, PSA 82.81, QED 0.31
Compound (SMILES): COc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2cc1OC
InChIKey: BYPOQWLQYDBOQU-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 452.46, ALogP 2.5, HBA 8, HBD 0, PSA 90.68, QED 0.55
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(OC)cc1
InChIKey: UTAZLDSNVLGEPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.89, ALogP 4.31, HBA 6, HBD 1, PSA 82.15, QED 0.55
Compound (SMILES): CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIKey: PEFIVMPSAKGNOP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 268.36, ALogP 1.8, HBA 4, HBD 0, PSA 35.2, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UTHMQVBZJBCBED-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71476 nM (pChEMBL 4.145999908447266)
Descriptors: MW 352.78, ALogP 5.17, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1
InChIKey: MANHBJRZBJMCML-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.22, ALogP 2.49, HBA 9, HBD 2, PSA 157.46, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1
InChIKey: UQOCSUWBOJDEIG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 25090 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 4.42, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(CCn1cnnn1)Nc1ccccc1
InChIKey: AQGIEQFITJCJOY-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.23, ALogP 0.7, HBA 5, HBD 1, PSA 72.7, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UTHMQVBZJBCBED-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71476 nM (pChEMBL 4.145999908447266)
Descriptors: MW 352.78, ALogP 5.17, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CCN(Cc1ccncc1)C(S)=Nc1c(C)cccc1C
InChIKey: QOSYQFJHTMXZRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.44, ALogP 4.14, HBA 2, HBD 1, PSA 28.49, QED 0.52
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1
InChIKey: VEBVMASZCZIREK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.56, ALogP 3.34, HBA 6, HBD 2, PSA 97.33, QED 0.63
Compound (SMILES): NNC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: BLDVUMNFRYOLJA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 303.41, ALogP 2.98, HBA 4, HBD 3, PSA 70.91, QED 0.3
Compound (SMILES): CCCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccc(O)c(OC)c1
InChIKey: NERSPNULDVOOTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.55, ALogP 2.75, HBA 9, HBD 2, PSA 128.39, QED 0.43
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c(Br)c1
InChIKey: IDOGNUFNTKAGAK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.31, ALogP 5.29, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
InChIKey: OCPUWPMHBCIELY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.8, ALogP 2.59, HBA 6, HBD 1, PSA 90.54, QED 0.76
Compound (SMILES): OCC#CCSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: PWXYKZFKKADRQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.19, ALogP 2.59, HBA 5, HBD 1, PSA 59.15, QED 0.69
Compound (SMILES): COc1nc(-c2ccccc2)nc(C)c1CC(=O)O
InChIKey: OAWGXIOMHXOIQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.28, ALogP 2.09, HBA 4, HBD 1, PSA 72.31, QED 0.91
Compound (SMILES): COc1ccccc1OCc1cc(-c2ccccc2)no1
InChIKey: KEZMQARZOCYDLE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.93, HBA 4, HBD 0, PSA 44.49, QED 0.71
Compound (SMILES): CC(=O)OC1=CC2=CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@]2(C)CC1
InChIKey: AQIYOMKPFQCODB-DTXWBZGDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.5, ALogP 3.81, HBA 5, HBD 1, PSA 60.44, QED 0.56
Compound (SMILES): c1ccc(-c2nc(NC3CC3)nc(-n3ccnc3)n2)cc1
InChIKey: ANGJFXOGBOWPDK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.32, ALogP 2.3, HBA 6, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIKey: PIFGSBQFZNSNKP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: IGZSZQWMLQSWMK-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 354.36, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: HKOFSECDSXCMKO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.47, ALogP 2.87, HBA 5, HBD 2, PSA 90.98, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)cc2)cc1
InChIKey: AIDQQTRHNYXHGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.4, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIKey: XPUNBHDHTCKJFP-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 586.04, ALogP 5.64, HBA 6, HBD 3, PSA 122.83, QED 0.2
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1
InChIKey: DFNIUHZPIRGAHP-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 379.48, ALogP 3.49, HBA 7, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1F
InChIKey: HFPVUNNWZNDMQN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 212.25, ALogP 1.66, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2
InChIKey: ZXUITKOCSDQREV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.49, ALogP 4.58, HBA 7, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COc1ccccc1-n1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: BJYSOLLIDUWGHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): O=C(NC1CC1)c1ccc(COc2ccc(F)cc2)o1
InChIKey: PFBJIXYWQNWIRP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.28, ALogP 2.89, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1
InChIKey: DUHHTHMNBCZIMS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 283.33, ALogP 2.93, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)c1
InChIKey: ASDTYNGTRDYMLK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 565.08, ALogP 5.44, HBA 7, HBD 1, PSA 109.33, QED 0.18
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)Cc2ccc(Br)cc2)C1C
InChIKey: NSCXYLNROUFNFF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.3, ALogP 3.48, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1noc(Cn2c(=O)c3cc4c(cc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)OCO4)n1
InChIKey: CIPSHRFMOYYPFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.84, ALogP 1.92, HBA 10, HBD 1, PSA 130.48, QED 0.47
Compound (SMILES): CCN(CCO)Cc1csc2ccc(Br)cc12.Cl
InChIKey: RBKBOHSCJUUILB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.25, ALogP 3.48, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: NYWDDKADFABFJX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.88, ALogP 2.6, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1
InChIKey: CNRQPAYLTFNCLZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.41, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: VOSUNPPOLFKIAI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6409 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.5, ALogP 2.11, HBA 6, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)c2sc(NC(C)=O)c(C(=O)OC)c2C)cc1
InChIKey: BKJFFAKTKANUDM-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 376.43, ALogP 3.45, HBA 6, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): CCCCOc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O
InChIKey: HOSNZHHGPLAGHZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.47, ALogP 4.31, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1S(=O)(=O)N1CCCCC1
InChIKey: QDEHMZNVCHSLCL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.54, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIKey: AEROOYZJSKUMMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.31, ALogP 3.32, HBA 5, HBD 1, PSA 66.02, QED 0.9
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)C3CCCCC3)cc2)cs1
InChIKey: YAJLTBSGIJMGEV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.43, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: SKVLYVHULOWXTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.4, ALogP 1.75, HBA 6, HBD 3, PSA 125.46, QED 0.69
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)C3C(O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: WTYUUMRZSINYLI-PDXPIQRTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): Clc1ccc(-n2nnnc2-c2ccccc2)cc1
InChIKey: SXFLLGWZZXJPOB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HLUYIOIULRBWNM-ODTCIBSJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.6, ALogP 3.82, HBA 4, HBD 1, PSA 82.71, QED 0.54