lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIKey: SODWQJIRWLTZRX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.6, ALogP 2.62, HBA 6, HBD 1, PSA 112.86, QED 0.5
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: IMOQOQWPLGXQLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 5.61, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1
InChIKey: ZNHQOIKSFKJOIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.57, ALogP 3.19, HBA 6, HBD 1, PSA 96.44, QED 0.66
Compound (SMILES): c1ccc(CC2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
InChIKey: YHCDGPQQTWQZCW-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 344.42, ALogP 3.13, HBA 6, HBD 0, PSA 59.21, QED 0.57
Compound (SMILES): C=CCSC1=N/C(=C\c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1
InChIKey: VGKDCUBFONAPQD-GHXNOFRVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.46, ALogP 3.81, HBA 9, HBD 0, PSA 108.1, QED 0.17
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21
InChIKey: OGVIXTLACOFXCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.55, ALogP 4.11, HBA 7, HBD 2, PSA 98.39, QED 0.36
Compound (SMILES): c1ccc2c(c1)Nc1cc3ccccc3cc1S2
InChIKey: IWKDFAWZFVGWAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 249.34, ALogP 5.05, HBA 2, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): COc1cc(OC)c(NC(S)=Nc2cccc(C(C)=O)c2)cc1Cl
InChIKey: KAPCQZPIANYAKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.85, ALogP 4.59, HBA 4, HBD 2, PSA 59.92, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: WRBRFRVBDXOXPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.45, ALogP 2.37, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: QXJMVVRILWFLCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.32, ALogP 1.02, HBA 6, HBD 1, PSA 98.77, QED 0.82
Compound (SMILES): Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: OTYCRDSNRVOPTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.37, ALogP 4.2, HBA 5, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CCCc1cn(C)c2ccccc12
InChIKey: PCEMUQNWWBMFQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.33, ALogP 4.59, HBA 3, HBD 1, PSA 43.26, QED 0.61
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(N)cc(O)n2)sc2c1CCCCCC2
InChIKey: ZSJZMRMJGIXWMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.51, ALogP 3.09, HBA 8, HBD 3, PSA 124.92, QED 0.54
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC1CC1
InChIKey: KLMRSCVSKGLWDZ-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 501.58, ALogP 5.49, HBA 7, HBD 0, PSA 86.05, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: ZVKWKVBRZGMCEC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.42, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C
InChIKey: QCESUACIVCNKOD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.38, ALogP 1.57, HBA 6, HBD 0, PSA 118.71, QED 0.73
Compound (SMILES): CC(C)c1ccc2c([Si](C)(C)C)c3c(nc2c1)-c1cccc(=O)n1C3
InChIKey: GXRSYMJNACRLRU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.52
Compound (SMILES): c1ccc2c(c1)-c1nc3ccccc3cc1[C@H]2N1CCOCC1
InChIKey: GCVZMKPZSVQVNL-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.38, ALogP 3.64, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): COc1ccccc1Nc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: AZSCCUYSCQAZFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 3.9, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCc2ccccc2C1
InChIKey: KAGDQGJUFLGKNI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.43, ALogP 3.11, HBA 5, HBD 0, PSA 54.68, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
InChIKey: QLOJMSMDZZINTJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 455.58, ALogP 2.89, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1
InChIKey: YLCRFCDISJJJSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.25, ALogP 3.91, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1C
InChIKey: UXQBCFGBEHFVMK-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 393.78, ALogP 3.19, HBA 6, HBD 2, PSA 131.4, QED 0.34
Compound (SMILES): Clc1ccc(Oc2nc3ccccc3n3cccc23)cc1
InChIKey: VSWHPVJRFPZWNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.74, ALogP 4.93, HBA 3, HBD 0, PSA 26.53, QED 0.52
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccccc1
InChIKey: SZRCFHVQCYPXDE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.31, ALogP 3.03, HBA 5, HBD 0, PSA 65.1, QED 0.55
Compound (SMILES): CC(C)n1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: GQOIQWWORKRXFQ-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.44, ALogP 4.56, HBA 4, HBD 0, PSA 62.86, QED 0.65
Compound (SMILES): CNC(=O)c1cc2cc(OC)ccc2oc1=N
InChIKey: AZYRDGZLORNHJT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 1.28, HBA 4, HBD 2, PSA 75.32, QED 0.82
Compound (SMILES): Cc1ccc(NC(S)=NCCSc2ccc(Cl)cc2)cc1
InChIKey: SLIIHRMQGFXOGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.91, ALogP 5.14, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): CCOc1ccc(OCC)c(Nc2cc(C)nc3ncnn23)c1
InChIKey: KBGQEPGZDLMWAD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.36, ALogP 2.97, HBA 7, HBD 1, PSA 73.57, QED 0.75
Compound (SMILES): Cc1cc(C)cc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: YWSRZXSSTHDNIA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89187 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.59, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: SEGUHKASEGTBRB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.53, ALogP 2.53, HBA 9, HBD 0, PSA 100.17, QED 0.44
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-OBGWFSINSA-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 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): O=C(c1ccco1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: ZMYNBTMSQRSILZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.34, ALogP 3.49, HBA 5, HBD 0, PSA 72.37, QED 0.73
Compound (SMILES): CC[C@](N)(CCC(=O)O)C(=O)O
InChIKey: QFYBYZLHPIALCZ-ZETCQYMHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 175.18, ALogP 0.04, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DFEKTQJALPKHPK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  8637.18 nM (pChEMBL 5.064000129699707)
Descriptors: MW 352.87, ALogP 2.09, HBA 4, HBD 2, PSA 64.68, QED 0.87
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2
InChIKey: WDOAXLLMOUCONV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 3.33, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): CCCOc1ccccc1-c1n[nH]c(SCCC(=O)O)n1
InChIKey: LROMEDCVFRIWIN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.38, ALogP 2.83, HBA 5, HBD 2, PSA 88.1, QED 0.73
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: TWBBAPGQSWOGQU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5935 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.39, ALogP 2.94, HBA 6, HBD 2, PSA 97.11, QED 0.66
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)Cn1cnc3ccccc31)oc1ccccc12
InChIKey: DRKCKBPPRFKHBP-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 429.43, ALogP 4.13, HBA 7, HBD 1, PSA 95.59, QED 0.41
Compound (SMILES): O=C(CCCCN1CCCCC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: JMISALVCVQUCJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.48, ALogP 5.1, HBA 2, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: JMZOELNNFNASNR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.4, ALogP 2.76, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CC(C)CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: OAHZCCXGPGWEMA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.49, ALogP 3.23, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(Cl)c2cccnc12
InChIKey: JSJOTZXJKCXWQC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 221.64, ALogP 2.81, HBA 3, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O
InChIKey: XXIWCJHYACCRFZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 1.59, HBA 8, HBD 1, PSA 110.21, QED 0.34
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2nc1O)Cc1nnnn1CC1CCCO1
InChIKey: BXUXQYJVGIQZPP-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.59, ALogP 3.93, HBA 9, HBD 1, PSA 98.42, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C(F)(F)F)c2c1
InChIKey: QGNATZKTENVQDQ-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 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1O
InChIKey: YPTSTYVADCNXPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 246.26, ALogP 2.71, HBA 4, HBD 1, PSA 67.51, QED 0.65
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)c[nH]c1SC(C)C(=O)NCCc1ccc(OC)cc1
InChIKey: YTRFJZCYOTXRTB-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 487.02, ALogP 5.36, HBA 5, HBD 2, PSA 80.42, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: SRLJNSQTNHJWPA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 16926 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.94, ALogP 5.49, HBA 4, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccc(OC)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: KZGMRJGDUZGHEG-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19585 nM (pChEMBL 4.710000038146973)
Descriptors: MW 363.48, ALogP 4.57, HBA 3, HBD 0, PSA 27.27, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)c1ccco1
InChIKey: YYHPBRUIZBAALA-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 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1
InChIKey: SNCINWPVLVFPAL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1
InChIKey: VQIHVNJYEXYLGL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.53, ALogP 5.55, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1
InChIKey: ZIZBYLAFDVCMBO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.39, ALogP 2.61, HBA 7, HBD 2, PSA 89.76, QED 0.6
Compound (SMILES): CCN(CCNC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: DHXSBIDLCWKDPQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.82, ALogP 3.99, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C
InChIKey: RFULMJQZKAYMPR-ZIYZJNOVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.56, ALogP 2.5, HBA 7, HBD 1, PSA 90.93, QED 0.54
Compound (SMILES): Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: ILOMPUSPHRMHIA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.95, ALogP 5.99, HBA 7, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: IZEIGTLVMJBUQC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.78, ALogP 3.47, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CSC1=N/C(=C\C=C\c2cccs2)C(=O)S1
InChIKey: MYVZLCKDZMGVKR-RXXVAJQJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc2nc3c(O)nc(S)nc3nc2c1
InChIKey: NLSDOMLLJLREDY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39420 nM (pChEMBL 4.4039998054504395)
Descriptors: MW 301.33, ALogP 1.92, HBA 7, HBD 3, PSA 100.89, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIKey: RFHWXRZMHNLAQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.63, ALogP 4.49, HBA 7, HBD 1, PSA 92.26, QED 0.31
Compound (SMILES): C[C@@H](Cc1ccc(Cl)cc1Cl)NO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LPLWMYVFXQJTQF-RGMNGODLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 220.1, ALogP 2.9, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1
InChIKey: HEMNVSCJOZIBEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.71, ALogP 1.8, HBA 3, HBD 3, PSA 87.98, QED 0.74
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIKey: IXDXYHONPNXNCZ-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.43, ALogP 5.12, HBA 6, HBD 1, PSA 114.07, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: ZYBSVYRLBBDZQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.4, ALogP 4.52, HBA 4, HBD 2, PSA 76.24, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccco1
InChIKey: VIMXOBKPQANIKM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.22, ALogP 2.72, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CC(C)N=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PSYFOZVQBZZFJT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.4, ALogP 4.59, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): O=C1OC(O)C(C(Cl)Cl)=C1Cl
InChIKey: WNTRMRXAGJOLCU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 217.44, ALogP 1.16, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(COc2ccccc2)cs1
InChIKey: HVOGGUSGADFVIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.6, ALogP 3.31, HBA 7, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.[Cl-]
InChIKey: QHXMRHJAZZIQTP-UHFFFAOYSA-M
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 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: GCLCRIOQVGXDQE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.84, ALogP 2.74, HBA 7, HBD 0, PSA 80.98, QED 0.64
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BXCCSVJYLFAQLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.32, ALogP 2.79, HBA 6, HBD 1, PSA 107.77, QED 0.47
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChIKey: GVSJQNRGSCOSNJ-IWFZDMAHSA-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 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21
InChIKey: USKCGFQIFFACFN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.5, ALogP 2.17, HBA 4, HBD 1, PSA 77.92, QED 0.77
Compound (SMILES): COc1ccc2cc(C#N)c(NC(C)C)nc2c1
InChIKey: RQZBJQXOIQSDLD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.29, ALogP 2.94, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(C)C1=O
InChIKey: HAKWNMXKVXGEEM-WQLSENKSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.87, ALogP 3.67, HBA 5, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: YIOWOLYCXLVGIO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.35, ALogP 2.31, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1
InChIKey: YEOAWSUYHVESIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.63, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): Oc1c(Br)cc(Br)cc1CNc1cccc2cccnc12
InChIKey: JOJRFRAIADIHPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.09, ALogP 5.08, HBA 3, HBD 2, PSA 45.15, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: SDGFSCCPELJHBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.34, ALogP 3, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccccc1
InChIKey: OFISLNLJHYDPQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 2.5, HBA 7, HBD 0, PSA 77.99, QED 0.69
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4F)nn3C2c2cccs2)CCC1
InChIKey: CBVCQFZKBGCRSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.52, ALogP 5.44, HBA 7, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: GUNCXAUSRNTBHA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.39, ALogP 5.22, HBA 5, HBD 2, PSA 66.74, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1
InChIKey: KGJIMOHXZUUUBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.67, ALogP 3.93, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): Cc1cc(O)c2ccc3ccccc3c2n1
InChIKey: DTKJUQZMLGXZJV-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 209.25, ALogP 3.4, HBA 2, HBD 1, PSA 33.12, QED 0.58
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1
InChIKey: GCCDSAPQRYXMND-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 408.48, ALogP 2.89, HBA 5, HBD 2, PSA 105.39, QED 0.69
Compound (SMILES): S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: XMNMKWJRKWXYQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.27, ALogP 4.54, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccco1
InChIKey: PUGNHXAHVMTKMA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.36, ALogP 3.78, HBA 5, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): Fc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: HXRWKTPKJKOBAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 274.36, ALogP 3.58, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: YXKUONDRYNBSNG-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 363.4, ALogP 5.09, HBA 5, HBD 2, PSA 92.05, QED 0.39
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nnc(-c2ccccc2)s1
InChIKey: KNUWNRCGTLFSBW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.58, ALogP 6.26, HBA 7, HBD 1, PSA 80.91, QED 0.28
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)C=C2C1=O
InChIKey: KZCFSEPRDXPZNR-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 409.51, ALogP 4.02, HBA 6, HBD 0, PSA 63.68, QED 0.56