lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc12
InChIKey: IPPOOQHKZOXIIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.59, ALogP 6.11, HBA 6, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccccc2F)CC1
InChIKey: ZJDFTCKBNOJBEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.5, ALogP 4.35, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1cccnc1
InChIKey: ZIOZCHIGHDNIKG-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 382.42, ALogP 4.8, HBA 6, HBD 1, PSA 83.97, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)n2ncn(C)c2=S)cc1
InChIKey: GHJUQPDHYJIXSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1023.54 nM (pChEMBL 5.989999771118164)
Descriptors: MW 233.3, ALogP 1.95, HBA 5, HBD 0, PSA 39.82, QED 0.71
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: SUTORUKTZRYGRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.44, ALogP 2.5, HBA 8, HBD 0, PSA 90.08, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1
InChIKey: KXZJBDVSORWXRQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.85, ALogP 2.42, HBA 6, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): CCCCC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F
InChIKey: BUGVLQKETNWQBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.35, ALogP 3.22, HBA 5, HBD 1, PSA 71.01, QED 0.81
Compound (SMILES): Cc1ccn2c(CNCCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: JSIFRYGOPOKALU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.5, ALogP 2.65, HBA 6, HBD 1, PSA 67.46, QED 0.67
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1nc2ccccc2nc1N1CCOCC1
InChIKey: JIKGSOYLLMHGLU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 2.82, HBA 6, HBD 0, PSA 67.79, QED 0.67
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1
InChIKey: LKOWSVVTHQWEMB-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 365.14, ALogP 3.81, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
InChIKey: RFMLAKZJWGLPEF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.35, ALogP 1.45, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): CCn1c(NCc2ccccn2)nc2ccccc21
InChIKey: SLZYFORJXBXWCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.32, ALogP 3.06, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): COc1cc(CN(C(S)=NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC
InChIKey: VEQVDDPRWKKZQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.62, ALogP 3.8, HBA 5, HBD 2, PSA 72.39, QED 0.34
Compound (SMILES): Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: XCJDWXKWELWSFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1
InChIKey: KCOFIOZIRFTZKW-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 354.84, ALogP 3.49, HBA 3, HBD 1, PSA 52.23, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)nc2sccn12
InChIKey: CRVXKKYRGOSATM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.75, ALogP 3.03, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC1
InChIKey: UCIYNHANRHIVCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 3.64, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O
InChIKey: AETNOSHKCHNVBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.42, ALogP 3.5, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): CC1CN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIKey: YKMMJSLUOJIJGV-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 311.35, ALogP 1.21, HBA 6, HBD 1, PSA 75.92, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(NN=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C
InChIKey: WSQNZMIETXTQGZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.48, ALogP 3.14, HBA 9, HBD 1, PSA 111.13, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)NC1C
InChIKey: WZWNFUPMQRNKEZ-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 411.25, ALogP 2.05, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: JTAXLLKVVTZFIT-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 417.49, ALogP 1.85, HBA 7, HBD 0, PSA 90.61, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1
InChIKey: XUPFXRGHJNKSBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.68, HBA 5, HBD 0, PSA 62.29, QED 0.65
Compound (SMILES): O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)NC1CCCCC1
InChIKey: HIWQNVZYAAOLOG-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 400.48, ALogP 2.95, HBA 7, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): N#Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIKey: JEYBELBDXGUGEA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.24, ALogP 1.3, HBA 6, HBD 1, PSA 113.85, QED 0.66
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSC1CCCCC1
InChIKey: DTKYAZNJYRKLRF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.6, ALogP 4.2, HBA 4, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C(=O)NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1
InChIKey: QOOYHJLOLPKPKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.26, ALogP 2.56, HBA 5, HBD 3, PSA 105.76, QED 0.5
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)CF)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: MTIKLEXJGDGAHT-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.68, ALogP 2.89, HBA 5, HBD 3, PSA 105.86, QED 0.12
Compound (SMILES): CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1Cl
InChIKey: YVRCNWKFMCSXLI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.85, ALogP 4.01, HBA 6, HBD 0, PSA 59.73, QED 0.54
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-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 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COCCN1C(=O)NC(=O)/C(=C\c2ccc(Br)cc2)C1=O
InChIKey: OVDJUOHVBGJAJZ-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.17, ALogP 1.56, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCCCN(CC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ATOZZFITRRPGJO-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 274.19, ALogP 4.26, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2nnc(CC)s2)n1CC1CCCO1
InChIKey: WTDITGRBDGUZHX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.54, ALogP 2.55, HBA 9, HBD 1, PSA 94.82, QED 0.65
Compound (SMILES): CC(C)n1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O
InChIKey: NXWRZNHFMPQVBU-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 420.43, ALogP 2.12, HBA 7, HBD 1, PSA 110.6, QED 0.65
Compound (SMILES): CCCCN=C(S)Nc1cccc(C(C)=O)c1
InChIKey: IVECNPAJRNITEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.37, ALogP 3.39, HBA 2, HBD 2, PSA 41.46, QED 0.28
Compound (SMILES): CCCCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1
InChIKey: FJSCTXFWUSZZHC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.49, ALogP 3.65, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2cccc(OC)c2)c(=O)[nH]c1=O
InChIKey: CGELNFBLOCGXQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.41, ALogP 1.59, HBA 6, HBD 2, PSA 110.42, QED 0.78
Compound (SMILES): Fc1ccc(Nc2ccnc(Nc3ccc(F)cc3)n2)cc1
InChIKey: JMEJKVASDWENAK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.3, ALogP 4.24, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(Br)cc1
InChIKey: FEDRFBKLWIASLJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1083.31 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.33, ALogP 3.41, HBA 4, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1cccc(Br)c1
InChIKey: UGKVPOHNPITCMJ-AQTBWJFISA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.29, ALogP 3.08, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1
InChIKey: JEPPCDCMDZDTTD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.51, ALogP 4.56, HBA 4, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(O)nc4)cc3)sc2c1
InChIKey: KALOAZLRXMEBKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.46, ALogP 4.17, HBA 7, HBD 2, PSA 101.41, QED 0.47
Compound (SMILES): COc1ccccc1OCC(=O)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1
InChIKey: FAIBIPUUIZOJSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.24, ALogP 3.85, HBA 7, HBD 1, PSA 90.65, QED 0.61
Compound (SMILES): CN(C(=O)c1ccccn1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: NYBWYBFKYPGZTP-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 403.44, ALogP 3.3, HBA 5, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)cc1
InChIKey: RKPCKKVZIFKDTO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 570.35, ALogP 7.38, HBA 4, HBD 1, PSA 56.15, QED 0.14
Compound (SMILES): FC(F)(F)c1cccc(-n2c(S)nnc2Cn2nnc3ccccc32)c1
InChIKey: BUQKCEVOJNEAOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.37, ALogP 3.37, HBA 7, HBD 1, PSA 61.42, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1CNCc1ccncc1
InChIKey: DWYXYEGVRRVARQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.27, ALogP 3.39, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): COc1cc2c(cc1NC(=S)NC(=O)c1c(OC)cccc1OC)oc1ccccc12
InChIKey: YRMRRNYGOQLNIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.49, ALogP 4.74, HBA 6, HBD 2, PSA 81.96, QED 0.44
Compound (SMILES): CCCCNc1nc2ccccc2nc1Cl
InChIKey: LAYLJGOEUYBXMC-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 235.72, ALogP 3.5, HBA 3, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(F)cc2)cc1OC
InChIKey: VLVQWIBNQGYKMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.38, ALogP 2.76, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O
InChIKey: WWDZVAJNFGOHAI-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 380.9, ALogP 3.29, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1cccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C23)c1
InChIKey: NATUCWNZFXNFMR-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 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): C=CC[N+](C)(C)CCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O.[Br-]
InChIKey: YXFALQKVUWYDSY-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.56, ALogP 3.99, HBA 2, HBD 0, PSA 37.38, QED 0.39
Compound (SMILES): COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)c(OC)c2)cc1
InChIKey: BYGHYLSAZJUETA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.58, ALogP 6.18, HBA 8, HBD 0, PSA 80, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): Cc1nc(O)c(C#N)cc1-c1csc(-c2ccccc2)n1
InChIKey: UJXSTLXCNHTTRQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  67800 nM (pChEMBL 4.169000148773193)
Descriptors: MW 293.35, ALogP 3.76, HBA 5, HBD 1, PSA 69.8, QED 0.78
Compound (SMILES): O=C1OCCN=C1/C=C(\O)c1ccc(Cl)cc1
InChIKey: PTIKQSWGSHFQSO-XFFZJAGNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.67, ALogP 2.24, HBA 4, HBD 1, PSA 58.89, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1ccc2nsnc2c1
InChIKey: GNYRZYJKRRTCKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.19, ALogP 3.85, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): COC(=O)/C=C1/C(=O)N=C(Nc2nc(C)cc(C)n2)N1c1ccc(OC)cc1
InChIKey: GFTGZMVZNRKTBZ-GDNBJRDFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.39, ALogP 1.97, HBA 8, HBD 1, PSA 106.01, QED 0.63
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1cccc(Cl)c1Cl
InChIKey: LFPXYQXNXWBTPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.29, ALogP 4.57, HBA 5, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIKey: LEMYLEOOQWKHGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13622.09 nM (pChEMBL 4.869999885559082)
Descriptors: MW 354.32, ALogP 1.9, HBA 8, HBD 1, PSA 116.94, QED 0.87
Compound (SMILES): C/C=C1\CC2C=CC1C2
InChIKey: OJOWICOBYCXEKR-KRXBUXKQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 120.19, ALogP 2.53, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): CCOC1(OCC)C(c2ccc(Cl)cc2)C(C#N)(C#N)C1(OCC)OCC
InChIKey: IYANXZHYUMRWIC-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 392.88, ALogP 4.01, HBA 6, HBD 0, PSA 84.5, QED 0.59
Compound (SMILES): N#Cc1c(N2CCCC2)ccc(Br)c1Cl
InChIKey: GWLVODXBMYUJLD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.57, ALogP 3.57, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1
InChIKey: BMSRNAPJWXLPIL-UHFFFAOYSA-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 383.37, ALogP 3.44, HBA 5, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: IGAVJQCSNKESCR-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 369.42, ALogP 4.24, HBA 4, HBD 1, PSA 64.11, QED 0.57
Compound (SMILES): CCOCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1
InChIKey: KUFUWUHYIPBTFM-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 530.49, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.5
Compound (SMILES): O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc(C(=O)O)cc1
InChIKey: VPYOVNHGFLPMHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.35, ALogP 4.82, HBA 7, HBD 2, PSA 114.55, QED 0.31
Compound (SMILES): C#CCN1C(=O)C(O)(CC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: CTDMJCVOLHIQFS-MDZDMXLPSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.33, ALogP 2.12, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC
InChIKey: NSSUPTGHGVFDHT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.54, ALogP 3.25, HBA 7, HBD 0, PSA 98.99, QED 0.53
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(Cl)cc1
InChIKey: DHKPMAIJOYKILQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.89, ALogP 3.45, HBA 7, HBD 2, PSA 97.12, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: ZPXUXISKYLODOU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.46, ALogP 4.63, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1
InChIKey: COXKXKIZROGSOV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.37, ALogP 2.35, HBA 8, HBD 0, PSA 89.51, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C(=O)c3cccs3)cc(-c3nc4ccccc4[nH]3)c2=N)cc1
InChIKey: IQEPIQZUAYUFOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.49, ALogP 4.2, HBA 7, HBD 2, PSA 96.65, QED 0.41
Compound (SMILES): CN(C)/C=C1\C(=O)ON=C1c1ccccc1
InChIKey: SAAHHEOMOHOCNQ-NTMALXAHSA-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 216.24, ALogP 1.39, HBA 4, HBD 0, PSA 41.9, QED 0.55
Compound (SMILES): N#C/C(=C\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIKey: MOSLLERFCQWUHO-VAWYXSNFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.34, ALogP 3.31, HBA 5, HBD 2, PSA 82.96, QED 0.72
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Br-]
InChIKey: ZEHGKSPCAMLJDC-UHFFFAOYSA-M
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2ccco2)cc1OCC
InChIKey: UKIPMBJTHYQCMV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.31, ALogP 3.2, HBA 5, HBD 1, PSA 84.49, QED 0.89
Compound (SMILES): COc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIKey: NKMFTDDYOPMJGL-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 321.35, ALogP 1.98, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2CCc2ccccc2)cc1
InChIKey: VHYFIEGOFATPSA-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 329.44, ALogP 4.71, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccc(NC(c2ccccc2)c2ccncc2)cc1.Cl
InChIKey: FPNUGYPZSSKHAA-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 290.37, ALogP 4.29, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)c1C
InChIKey: RCNCYXSNBIHEOC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 547.68, ALogP 3.16, HBA 9, HBD 2, PSA 130.59, QED 0.32
Compound (SMILES): Cc1cccc(OCc2nnc(S)n2Cc2ccccc2)c1
InChIKey: MBSPMFAGLHRSNC-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 311.41, ALogP 3.5, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1
InChIKey: ROSGYMRRRLJBGP-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 304.31, ALogP -0.3, HBA 6, HBD 1, PSA 106.76, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)c1
InChIKey: WUFOGAVWXSEYFF-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 473.62, ALogP 2.8, HBA 7, HBD 1, PSA 111.18, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCCCC1
InChIKey: BRVOUWKIHAUKLI-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 422.32, ALogP 3.92, HBA 4, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C
InChIKey: DDKHDACZNQQLTQ-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 443.57, ALogP 1.88, HBA 9, HBD 1, PSA 115.32, QED 0.41
Compound (SMILES): Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)c(C#N)cc2c1
InChIKey: GZKTTXCACAJHPS-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 440.96, ALogP 3.89, HBA 5, HBD 0, PSA 77.3, QED 0.62
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: ZXNZNMBCXWERQM-KAHBHVHYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 308.37, ALogP 3.33, HBA 3, HBD 2, PSA 72.31, QED 0.79
Compound (SMILES): CC(C)C(N=C(S)NCc1ccccc1)C(=O)O
InChIKey: OWKKDRRMWHXNJP-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 266.37, ALogP 2.17, HBA 2, HBD 3, PSA 61.69, QED 0.43
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12
InChIKey: BRKYBGNMHLZFKM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.54, ALogP 3.76, HBA 4, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): CC(=O)C(S)=NN(c1ccccc1)c1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: KVQJPSQDXLOQCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.95, ALogP 5.56, HBA 6, HBD 1, PSA 63.38, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1sccc1C)N2
InChIKey: RWQHEWFWLKRKOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.41, ALogP 4.51, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)O
InChIKey: ROVYINASJAZCQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.3, ALogP 2.62, HBA 4, HBD 1, PSA 83.09, QED 0.87