lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: DLFGWSRJLVRSDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.34, ALogP 1.39, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): O=S(=O)(NCC(c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: LOQOQAWLLIGHNF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 425.53, ALogP 3.38, HBA 5, HBD 1, PSA 80.31, QED 0.63
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: DFLBDKXABCIISX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.85, ALogP 4.99, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1
InChIKey: SSOAYCXKDARGSX-JLHYYAGUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 4.22, HBA 5, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): CCCOCC1CC(CCc2n[nH]c(S)n2)C(=O)O1
InChIKey: DLOKVDZZFTXQGI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.37, ALogP 1.38, HBA 6, HBD 2, PSA 77.1, QED 0.45
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)NCC2CCCO2)nc1O
InChIKey: JGAQJTHBEHSTRO-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 341.43, ALogP 1.62, HBA 7, HBD 3, PSA 104.57, QED 0.49
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(O)nc12
InChIKey: QVZRUPJSPOMTTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 4.35, HBA 9, HBD 1, PSA 102.33, QED 0.42
Compound (SMILES): COc1ccc(C(=O)CSc2nc(C)cc(C)c2C(=O)Nc2ccccc2C)cc1
InChIKey: RNYPVJCESUONBI-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.53, ALogP 5.24, HBA 5, HBD 1, PSA 68.29, QED 0.42
Compound (SMILES): COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: MPYWRQURLVGNED-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.46, ALogP 3.75, HBA 7, HBD 2, PSA 108.2, QED 0.43
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LTXJLTSSIJNRKP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.97, ALogP 2.43, HBA 5, HBD 0, PSA 65.86, QED 0.74
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: XIGKSTOGNSHTNH-NTCAYCPXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.56, ALogP 4.3, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): COCCCNC(NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIKey: LELPSYWZXRYCDS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.55, ALogP 3.5, HBA 3, HBD 2, PSA 50.36, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CC(C)(C)OC4)cc1
InChIKey: LORRFEOYRBXOOC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.44, ALogP 3, HBA 6, HBD 1, PSA 70.14, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: PFISXEUJKKCMPA-MDZDMXLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.32, ALogP 3.81, HBA 4, HBD 0, PSA 71.86, QED 0.54
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIKey: ZIGSJELRQGYINN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5367 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.4, ALogP 3.47, HBA 4, HBD 0, PSA 80.25, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)c(C)c1
InChIKey: IOMHPWARNGMULS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 604.66, ALogP 4.43, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): CC(=O)NCC(=O)O.CN(C)CCC1c2ccc(Cl)cc2CCc2cccnc21
InChIKey: OSAUSAZZRQEEES-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.83, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1
InChIKey: CVIFNYRJFKKFCG-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 403.44, ALogP 1.57, HBA 6, HBD 2, PSA 119.8, QED 0.22
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(NC(=O)c3ccccc3O)cc2)c1
InChIKey: YNLOLPHULVLKDY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.43, ALogP 4.91, HBA 3, HBD 4, PSA 90.46, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ARWOJGWOXVZPKL-DQGPIALTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.58, ALogP 3.29, HBA 5, HBD 0, PSA 71.85, QED 0.52
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIKey: ZZSDOSQRNQXQJJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.25, ALogP 3.33, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(CC)c2)C1
InChIKey: DFFFDEAEULHLTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.58, ALogP 3.41, HBA 5, HBD 2, PSA 108.57, QED 0.61
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(C)ccc3C)c(C)o2)c1
InChIKey: AYBYWWWQCRFLLC-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 428.51, ALogP 3.83, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-PWOFSUAHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C1=COCCO1
InChIKey: UVYPUCXOLBJKDU-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 316.31, ALogP 2.09, HBA 5, HBD 2, PSA 89.65, QED 0.85
Compound (SMILES): CSc1ccc(CNc2ccccc2)cc1
InChIKey: NAHINYKYEWBCMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.35, ALogP 4.02, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CCn1c(/C=C/c2c(C)n(CC)c3ccccc23)nc2ccccc2c1=O
InChIKey: BMWBCAUHTWKYKU-CCEZHUSRSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 357.46, ALogP 4.87, HBA 4, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): COc1cc(N=C(S)NCCCO)c(OC)cc1Cl
InChIKey: XBHHKASWNNGHHY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.8, ALogP 2.25, HBA 4, HBD 3, PSA 63.08, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1
InChIKey: PPAWWNLXCKGWES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.82, ALogP 3.53, HBA 6, HBD 2, PSA 85.95, QED 0.89
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: GHDGXMGPBVHXCH-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 388.5, ALogP 2.12, HBA 7, HBD 1, PSA 91.32, QED 0.82
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)C[N+]2(C)CCCCC2)C1.[I-]
InChIKey: BHKGJQJSQKYDFF-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.52, ALogP 3.46, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WICYGIZRSNWVJD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 307.76, ALogP 2.51, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): O=C(COc1ccc(CO)cc1Cl)Nc1ccc(F)cc1
InChIKey: GCKSUKDFZLOFMQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.72, ALogP 2.99, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1
InChIKey: BJHKYFFVKNFAFN-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 410.5, ALogP 4.11, HBA 8, HBD 0, PSA 70.76, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: QRIRSUKRGULSJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: GWDSBIBDKXSNGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 1.23, HBA 5, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c(C(C)C)c1
InChIKey: KCBRMOCMJVGUGE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.58, ALogP 6.41, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Cc1cc(C)c2[nH]c(O)c(N=NC(S)=NCC3CCCO3)c2c1
InChIKey: VEYUZMYYQFYGQK-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 332.43, ALogP 4.04, HBA 4, HBD 3, PSA 82.33, QED 0.34
Compound (SMILES): CNc1nc(OC)nc(N2CCOCC2)n1
InChIKey: QPAQBUPBMYEQDS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.25, ALogP -0.24, HBA 7, HBD 1, PSA 72.4, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nccc(NCc3cccnc3)n2)c1
InChIKey: MYLSXSXFQSHOJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIKey: OTRWRATYVPCANO-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.57, ALogP 3.44, HBA 6, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
InChIKey: AIZFEOPQVZBNGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 3.42, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1OC
InChIKey: KVOFLNGZJFWGMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.53, ALogP 4.69, HBA 6, HBD 1, PSA 90.91, QED 0.4
Compound (SMILES): Oc1cccc2c(-c3nn[nH]n3)ccnc12
InChIKey: CPCKDRLIXRSIAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 17980 nM (pChEMBL 4.75)
Descriptors: MW 213.2, ALogP 1.12, HBA 5, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O
InChIKey: UUVRVBKHTIGLKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.55, ALogP 5.21, HBA 6, HBD 1, PSA 71.5, QED 0.46
Compound (SMILES): O=C(C1CC1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIKey: VSJSDYUONJBFKG-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 276.26, ALogP 2.04, HBA 3, HBD 1, PSA 52.9, QED 0.8
Compound (SMILES): Cc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccc(C)o4)ccc32)c1
InChIKey: KOYIGAWWNLOQKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.5, ALogP 5.45, HBA 3, HBD 1, PSA 47.17, QED 0.5
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1
InChIKey: JJLAKTMPIXYTPI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.44, ALogP 3.18, HBA 8, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1
InChIKey: DGXRPHUJCIQPAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.36, ALogP 2.7, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC
InChIKey: YABPNDAGHIZIPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.73, ALogP 2.12, HBA 6, HBD 1, PSA 94.84, QED 0.64
Compound (SMILES): c1cncc(-c2nc(NCCCN3CCOCC3)c3c4c(sc3n2)CCC4)c1
InChIKey: ULZHKRNCZPNKDI-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 395.53, ALogP 3.38, HBA 7, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
InChIKey: LVTFSVIRYMXRSR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 239.32, ALogP 4.48, HBA 3, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)C(C)(C)C)CC3)nc12
InChIKey: MMJPIHXLOPFKTA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.49, ALogP 3.61, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(O)c1cnc(S)n1-c1ccc(F)cc1
InChIKey: UKSLCIJKCIRDMD-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.24, ALogP 2, HBA 4, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): Cc1cccn2c(CNCCc3ccccn3)c(C(=O)N3CCOCC3)nc12
InChIKey: DYNQSAPIDXMAII-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 379.46, ALogP 1.84, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: HBWLLEVYKCLFRX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.59, ALogP 4.45, HBA 6, HBD 1, PSA 92.26, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2cccnc2n1Cc1ccccc1
InChIKey: OPWSWTXHMKHIHP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.31, ALogP 2.5, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CC(=O)N1C2(C=CC1(C)C(=O)NCCN1CCOCC1)CCCCC2
InChIKey: FHAHRMDQQVBBJV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4nc3C)C2)cc1OC
InChIKey: SXIWPXVEWOYLHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 4.05, HBA 6, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(N)c(C#N)c(-c3cccnc3)c2C)cc1
InChIKey: FKQVHBCDNBNNCV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.36, ALogP 3.58, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2nc[nH]n2)c1
InChIKey: MYAFXPWGZXQJAN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 218.22, ALogP 1.07, HBA 4, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZJFBPJSXAFSLRX-XYOKQWHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.76, ALogP 2.7, HBA 5, HBD 1, PSA 105.26, QED 0.26
Compound (SMILES): CC(C)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIKey: CEIKFHYVNNFDLI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.5, ALogP 4.35, HBA 4, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c2ccccn2c1C(=O)c1ccc2c(c1)OCO2
InChIKey: JRRIFPRZBKHWGU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.94, ALogP 5.93, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): CCCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: RVSAUPLDSACASK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 3.72, HBA 6, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SC(C)C2
InChIKey: PVAVSVORKGNPQI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.49, ALogP 1.95, HBA 9, HBD 1, PSA 99.25, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: MAKXURKKTRSVLP-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 400.5, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1
InChIKey: HBHHOFOOVLKNGC-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 330.39, ALogP 3.7, HBA 5, HBD 0, PSA 45.4, QED 0.56
Compound (SMILES): N#Cc1ccc(OCC(=O)Nc2ccncc2)cc1
InChIKey: CNJFQMQCYYDFBW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.26, ALogP 1.97, HBA 4, HBD 1, PSA 75.01, QED 0.9
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)c1N
InChIKey: IHAXMTJMQQJWHZ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 392.42, ALogP 3.09, HBA 7, HBD 2, PSA 116.31, QED 0.49
Compound (SMILES): CC(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: YKGBCXHAMZKLCI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.53, ALogP 1.66, HBA 9, HBD 1, PSA 92.71, QED 0.69
Compound (SMILES): O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: LXXXUNMQRTUNCZ-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 366.45, ALogP 2.65, HBA 7, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(-c4ccccc4)cc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C
InChIKey: MVVUCVQHDSONTE-ILVDDAPESA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 21028 nM (pChEMBL 4.679999828338623)
Descriptors: MW 567.68, ALogP 5.24, HBA 6, HBD 3, PSA 97.25, QED 0.26
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIKey: IUSZBCVZEAXJAU-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 444.58, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1ccco1
InChIKey: DBAIIBWKKGUUBX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 93220 nM (pChEMBL 4.03000020980835)
Descriptors: MW 327.38, ALogP 2.38, HBA 3, HBD 2, PSA 74.58, QED 0.91
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: YIGMVHQWYSYFGD-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 324.38, ALogP 3.07, HBA 5, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(c1)S(=O)(=O)C(c1ccccc1)=C2N
InChIKey: FQSSLTJMEOYBMA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.37, ALogP 2.28, HBA 5, HBD 1, PSA 78.62, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1
InChIKey: KFBMJRJBORKZHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.53, ALogP 1.81, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CC(C)c1ccc(C2=CC(c3ccc(C(C)C)cc3)n3nnnc3N2)cc1
InChIKey: LDCRURCEEVVMHI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.48, ALogP 4.98, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccccc4)CC3)c2oc1=O
InChIKey: ILRLPVNKGNGZFX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 1, PSA 56.92, QED 0.7
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: QLKJMKYRRDKOML-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 2.52, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: FINONAGZTLGGST-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 326.43, ALogP 4.42, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21
InChIKey: MTKOUXOWVFPMML-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 380.47, ALogP 3.52, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): C=CCOc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC
InChIKey: CFCHWVWUXLJMGY-JIXASPRGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.52, ALogP 2.89, HBA 7, HBD 1, PSA 107.65, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1
InChIKey: KNQLHOYIHDNZEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.01, ALogP 3.03, HBA 7, HBD 1, PSA 79.16, QED 0.43
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21
InChIKey: AOOMOTBTLDPMHP-YCINUXDISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 552.45, ALogP 3.15, HBA 4, HBD 1, PSA 86.79, QED 0.5