lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2cc1CC)OCCO3
InChIKey: WSKSDNGTVILYON-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 333.41, ALogP 3.22, HBA 6, HBD 0, PSA 57.65, QED 0.62
Compound (SMILES): COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: MYSNZENUPZGNLK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.53, ALogP 5.25, HBA 6, HBD 0, PSA 57.23, QED 0.29
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccccc1)cn2C
InChIKey: RPTUSCNUYNDRHN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.62, ALogP 3.46, HBA 5, HBD 1, PSA 88.48, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1NC(=O)c1ccco1
InChIKey: CBNCTABHRWKLFL-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 477.54, ALogP 4.84, HBA 7, HBD 2, PSA 121.43, QED 0.39
Compound (SMILES): COCc1n[nH]c2c1C(c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2
InChIKey: HOMOHOFJMIMQBK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.36, ALogP 1.79, HBA 7, HBD 2, PSA 115.41, QED 0.85
Compound (SMILES): NC(=O)c1ccsc1N
InChIKey: WHZIZZOTISTHCT-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 142.18, ALogP 0.43, HBA 3, HBD 2, PSA 69.11, QED 0.6
Compound (SMILES): CC(C)Cn1c(S(=O)(=O)O)nc2ccccc21
InChIKey: HAXCIDOKZMLZAV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 254.31, ALogP 1.94, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: ZWEGZPBSFZHQBD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 2.85, HBA 8, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)c(C)c1
InChIKey: VQMBNGDZUAWOLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.37, ALogP 3.13, HBA 3, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc(C)cn3)CC2=O)cc1
InChIKey: DTTXUJUZWGLHRC-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 323.4, ALogP 2.69, HBA 3, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl
InChIKey: DWFKUOGUZCDOKQ-VRTOBVRTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 403.55, ALogP 4.89, HBA 5, HBD 0, PSA 36.44, QED 0.5
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LFDNTWZRYYOVBK-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 379.42, ALogP 4.21, HBA 5, HBD 1, PSA 96.57, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C
InChIKey: KFJSYAGPQADKGX-DZGCQCFKSA-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 245.32, ALogP 2.03, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc2)CC1
InChIKey: LCZSFSCIWRKYGB-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 373.48, ALogP 2.43, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): c1ccc(Cn2cc(CN3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: WBFAQSDDNVSJKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 3.46, HBA 6, HBD 0, PSA 48.75, QED 0.69
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC1CCCCC1.O=C(O)C(=O)O
InChIKey: LFRGMRJWIKOCNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 3.35, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): COc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1
InChIKey: ZTOAPYWJBJNDCI-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 366.4, ALogP 2.65, HBA 7, HBD 1, PSA 86.11, QED 0.6
Compound (SMILES): COc1cc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)cc(OC)c1OC
InChIKey: QECONBDPHOKWPN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.47, ALogP 3.85, HBA 6, HBD 2, PSA 94.09, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)NCCN(C)C
InChIKey: ZKPASIBIRPFBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.31, ALogP 1.05, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCCCN3CCN(c4ccccc4F)CC3)ccc2O1
InChIKey: LUSIPOZYQOWPML-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 469.56, ALogP 3.28, HBA 6, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): C=CCc1cc(OC)ccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1
InChIKey: MTNZJVCCXLWURQ-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 412.53, ALogP 2.99, HBA 6, HBD 1, PSA 54.4, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1
InChIKey: XHLPPLPHYHQHHE-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 375.49, ALogP 3.06, HBA 5, HBD 0, PSA 72.27, QED 0.83
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc(OC)c1OC
InChIKey: ZRRQEVQSMBTYNC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.41, ALogP 2.95, HBA 6, HBD 2, PSA 98.78, QED 0.77
Compound (SMILES): Cc1cc(OCCOCCN2CCCC2)ccc1C(C)C
InChIKey: DJXXAAZCZQAFBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.44, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): COCCn1c(C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: DRBPVSJZALCCLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 1.87, HBA 8, HBD 1, PSA 112.18, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CN2N=Nc3ccccc3S2(=O)=O)cc1
InChIKey: LSHDZDBLOAGRBW-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 329.43, ALogP 4.19, HBA 4, HBD 0, PSA 62.1, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NC(=O)Nc2ccc(F)cc2F)n1
InChIKey: CNSGAFSXZSRGRQ-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 278.26, ALogP 3.02, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIKey: NELSBOOIRHLJKV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.52, ALogP 4.02, HBA 6, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): COc1ccc(C2=NOC(COc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: YVQXLBJIPYSRSE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.32, ALogP 3.18, HBA 6, HBD 0, PSA 83.19, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-n2cnc3cc(C(=O)O)ccc32)c1
InChIKey: USXZQTYGSRMWQJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.34, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2cccc(O)c2)nc2nc(C)cc(C)n12
InChIKey: FRIJAIWLDCKOLU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.47, ALogP 5.33, HBA 5, HBD 2, PSA 62.45, QED 0.51
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccco2)c(=O)n(C)c1=O
InChIKey: GFXRILUNLLZKQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.26, ALogP -0.7, HBA 9, HBD 1, PSA 126.53, QED 0.58
Compound (SMILES): CCC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QKARRNTUMOYKQR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.41, ALogP 3.29, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): Fc1ccc(-c2noc3ncnc(NCCCN4CCN(c5ccccc5)CC4)c23)cc1
InChIKey: QBUMKIKRQSNGBV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 4.05, HBA 7, HBD 1, PSA 70.32, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)O)cc1
InChIKey: WJILPUGSOWOJNW-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 313.35, ALogP 2.97, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1
InChIKey: TURJQVVMDZYPPL-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 325.39, ALogP 3.66, HBA 5, HBD 0, PSA 56.26, QED 0.51
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: RWEUKCVVFYRGJN-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 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIKey: AYJQUGPZFQTYSP-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 499.57, ALogP 4.14, HBA 10, HBD 2, PSA 120.51, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)c1
InChIKey: BAFZLBUTYSZQCQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.55, ALogP 4.57, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CCN(C(S)=Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: OXVMSYAXFUWLOT-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 348.47, ALogP 5.92, HBA 2, HBD 1, PSA 24.83, QED 0.35
Compound (SMILES): Nc1nc2ccc(N3CCOCC3)cc2s1
InChIKey: JDHQHFVILFUOFG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.31, ALogP 1.72, HBA 5, HBD 1, PSA 51.38, QED 0.82
Compound (SMILES): Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)cc(=O)c2cc1C
InChIKey: RVPBVLIYKONJEA-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 480.59, ALogP 4.51, HBA 6, HBD 2, PSA 97.64, QED 0.56
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c1c(-c1ccccc1)c(-c1ccccc1)c(-c1ccccc1)c2-c1ccccc1
InChIKey: BMASRXKWMMABRC-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 636.7, ALogP 10.33, HBA 5, HBD 2, PSA 75.99, QED 0.19
Compound (SMILES): COc1cc(Nc2cc(C)nc3nc(C)nn23)cc(OC)c1OC
InChIKey: KEOQSRHBFGLCBV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.36, ALogP 2.51, HBA 8, HBD 1, PSA 82.8, QED 0.77
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: QFUYHUFCMFAHEG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.38, ALogP 3.12, HBA 4, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): N#CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: ZRFVSGBEVWRTBD-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 263.32, ALogP 1.58, HBA 4, HBD 2, PSA 95.98, QED 0.87
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1N=CCC1c1ccccc1
InChIKey: JASHXIGPEHHYSO-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 315.38, ALogP 4.8, HBA 2, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): O=C(NCCN1CCOC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIKey: UTJFFTQNVAKKMQ-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 393.87, ALogP 1.69, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)c(OC)c1
InChIKey: VVKPEYHUWVGCDN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.61, ALogP 5.96, HBA 6, HBD 2, PSA 59.59, QED 0.44
Compound (SMILES): COc1cccc(OC)c1NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1
InChIKey: GPBSZMHXJKXZSV-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 415.47, ALogP 2.68, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2
InChIKey: TZZIVFJXRHEITO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.43, ALogP 2.56, HBA 6, HBD 0, PSA 85.15, QED 0.6
Compound (SMILES): O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21
InChIKey: ITYHESCVZCHKOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.84, ALogP 3.18, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(C)n1nnc2sc3c(c2c1=O)CCCC3
InChIKey: FGTGLARMNUPKQP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.91, ALogP 3.89, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: RZBZRGUYKYSCCC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.38, ALogP 2.84, HBA 8, HBD 0, PSA 74.43, QED 0.56
Compound (SMILES): CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NWLZULOBCXSSHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.3, ALogP 4.64, HBA 6, HBD 0, PSA 73.31, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2nc(O)c3c(C)c(C)sc3n2)cc1
InChIKey: OMUBAAXQXYTDKG-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 477.56, ALogP 2.19, HBA 9, HBD 2, PSA 129.92, QED 0.54
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2
InChIKey: BKYWAYNSDFXIPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.46, ALogP 3, HBA 11, HBD 0, PSA 140.73, QED 0.43
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIKey: CSFKWZWINDDCDS-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 499.02, ALogP 4.71, HBA 8, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: ZEBBNQGZOJIFSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.81, ALogP 2.18, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)c1ccc([N+](=O)[O-])cc1
InChIKey: CRBPODSPLROFQW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.31, ALogP 2.19, HBA 7, HBD 1, PSA 114.67, QED 0.25
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN2CC(C)OC(C)C2)c1
InChIKey: WLEZBYKAMHZLDO-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 305.46, ALogP 4, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1C(=O)NC3(CCc4ccccc43)C1=O)oc1ccccc12
InChIKey: IMYGPCCRJQSNBJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.47, ALogP 3.93, HBA 5, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1
InChIKey: CVPUYQDPWZTWMF-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 329.38, ALogP 3.38, HBA 6, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1
InChIKey: GEPXYAJYGTXUOQ-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 339.36, ALogP 1.74, HBA 5, HBD 3, PSA 104.71, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: IRJPVHSCLVFFMC-VMPITWQZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.2, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1
InChIKey: ULUYZWMLARCABI-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 399.45, ALogP 4.49, HBA 7, HBD 1, PSA 88.9, QED 0.42
Compound (SMILES): O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: AKUDASUHMBZVPZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 345.4, ALogP 3.5, HBA 7, HBD 0, PSA 65.49, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1
InChIKey: PNLTWQIDFDSEPD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.56, ALogP 4.05, HBA 7, HBD 2, PSA 97.55, QED 0.58
Compound (SMILES): CCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: JXJHSFNWJWGDMJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 2.95, HBA 6, HBD 2, PSA 98.97, QED 0.58
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1
InChIKey: GYXYSDLSMHXYGV-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 341.84, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): CC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIKey: JYKLTSOOOSLZBR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.32, ALogP 3.15, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(N)c1
InChIKey: DSSKDXUDARIMTR-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 209.2, ALogP 0.84, HBA 5, HBD 1, PSA 78.62, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N2CCCC2)c1C
InChIKey: ZFNNYVCWDCWNID-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.41, ALogP 2.92, HBA 6, HBD 1, PSA 88.85, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(=O)nc(SCc3ccccc3C)n(C3CC3)c2n1
InChIKey: GWOPLPKFHREWAN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.48, ALogP 4.34, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)cc1OC
InChIKey: SBMGTCGEWZXNAX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.51, ALogP 2.75, HBA 6, HBD 2, PSA 106.87, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc2c(c1)OCCO2
InChIKey: KDIMWPXXKJEKRR-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 462.59, ALogP 3.67, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Brc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: JENNJSGVTKUMQP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.21, ALogP 5.14, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccc(OCC)cc3)CC2)c1C
InChIKey: QMHKXYWVXKUOAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 5.13, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(C)c1
InChIKey: ODTXUWRROVEXCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=c1cc(-c2ccccc2)n2c(SCc3ccc(Br)cc3)nnc2[nH]1
InChIKey: ZMEYOIZAPLUFMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.3, ALogP 4.14, HBA 5, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): Nc1nnc(COc2ccc(Br)cc2Br)s1
InChIKey: HITDZPRYNPFETI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.05, ALogP 3.22, HBA 5, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3c(c2)N=C(C)c2cc(C)ccc2S3)cc1
InChIKey: WAOGLQOELXJNFC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.55, ALogP 6.09, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1
InChIKey: RXUOMGQDWVHUQR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 375.43, ALogP 4.29, HBA 7, HBD 1, PSA 81.41, QED 0.4
Compound (SMILES): O=C1c2cc(Cl)ccc2OC2(CCNCC2)C12CC(c1ccc(Cl)cc1)=NO2
InChIKey: ADGXGVQHJYUDJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.29, ALogP 4.25, HBA 5, HBD 1, PSA 59.92, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: PBFFHGRTFIRIGK-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 427.53, ALogP 2.41, HBA 7, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1
InChIKey: TXXUFSPMSAVBGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.43, ALogP 1.95, HBA 6, HBD 3, PSA 133.91, QED 0.53
Compound (SMILES): O=C(COC(=O)CCc1nc(O)c2ccccc2n1)Nc1ccc2c(c1)OCO2
InChIKey: GEHZGMNUSCJYNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.37, ALogP 2.18, HBA 8, HBD 2, PSA 119.87, QED 0.61
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccc(C)o3)CC2CCO)c1
InChIKey: APRXUFDYZRDPNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.46, ALogP 2.67, HBA 5, HBD 1, PSA 49.08, QED 0.84
Compound (SMILES): CCCOc1ccc(CNCCCOCC)cc1OC.O=C(O)C(=O)O
InChIKey: UUHVEUCWDKFQBB-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 281.4, ALogP 3, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCCCC1
InChIKey: OZASRIDZANFMKE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.42, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)CC(C)O1
InChIKey: HSXAHMMWQOCWHK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.48, ALogP 1.81, HBA 5, HBD 1, PSA 88.6, QED 0.84