lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1
InChIKey: GZZGHLIGTODRRW-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 388.38, ALogP 4.48, HBA 6, HBD 1, PSA 82.82, QED 0.55
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12
InChIKey: MCNNOUSVRQLKFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1
InChIKey: ZLWWJZPOBFTGCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.27, ALogP 2.62, HBA 7, HBD 2, PSA 111.32, QED 0.43
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: QOWXNZLJCRNFBI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.32, ALogP 3.47, HBA 6, HBD 1, PSA 84.22, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIKey: QPTDDGXIRQTIBG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.56, ALogP 4.37, HBA 5, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CSC(=NC#N)Nc1ccccc1F
InChIKey: PIGQHCMDPZJVGR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 2.68, HBA 4, HBD 1, PSA 68.49, QED 0.52
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: RHOIYUJIVUFNKS-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 477.45, ALogP 2.75, HBA 10, HBD 0, PSA 143.51, QED 0.19
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21
InChIKey: UMZSZKTXFNWUNK-HAVVHWLPSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.57, ALogP 4.15, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC
InChIKey: PZUSKQAPZIFDNZ-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 447.45, ALogP 4.95, HBA 7, HBD 2, PSA 119.74, QED 0.29
Compound (SMILES): CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: NLUWZNPJTZQWBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.45, ALogP 3.06, HBA 5, HBD 2, PSA 108.47, QED 0.59
Compound (SMILES): CCc1ccc(CC)c(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)c1
InChIKey: RAKXVOOGGFKLMJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 3.02, HBA 4, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): Cc1cccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)c1
InChIKey: ZXQIBROJZVFLES-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.41, ALogP 4.4, HBA 3, HBD 0, PSA 46.5, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1
InChIKey: OCIJFLMANKATAR-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 342.45, ALogP 4.19, HBA 6, HBD 0, PSA 52.08, QED 0.5
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1
InChIKey: NDAJURCJZUVTDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.39, ALogP 2.89, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC
InChIKey: JFVQLURMHHUDPX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.4, ALogP 2.32, HBA 8, HBD 1, PSA 116.42, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)cc1
InChIKey: VINMCECDGAJPIF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.55, ALogP 3.68, HBA 4, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1
InChIKey: JXDAVTOPDAOLIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 3.15, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: STURDXXSYDGEOK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 405.39, ALogP 0.93, HBA 8, HBD 2, PSA 144.71, QED 0.27
Compound (SMILES): CCC(C(=O)NCCC(C)C)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: UGWXAOVNWOEYQZ-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 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.59, ALogP 3.93, HBA 4, HBD 1, PSA 71.41, QED 0.7
Compound (SMILES): COc1ccc2nc(Nc3nc(C)c(C(C)=O)s3)sc2c1
InChIKey: HNZGQEGSNWJQGB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1
InChIKey: CQHVJGXYAUSMDT-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 365.46, ALogP 4.14, HBA 6, HBD 1, PSA 68.62, QED 0.52
Compound (SMILES): CCc1c(C(=O)NN=C(S)NC2CCCCC2)csc1C
InChIKey: WDFXYJJXPIAKFO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.5, ALogP 3.47, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CN(CC(=O)O)Cc1nc2ccccc2[nH]1.Cl
InChIKey: SAOYDBSPZBUMDH-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.24, ALogP 1.08, HBA 3, HBD 2, PSA 69.22, QED 0.81
Compound (SMILES): Fc1ccccc1OCCSc1nc2ccccc2o1
InChIKey: NNBSYRBWBWXGLN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.33, ALogP 4.14, HBA 4, HBD 0, PSA 35.26, QED 0.52
Compound (SMILES): O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12
InChIKey: XHARTEHOSRSMSF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.48, ALogP 3.31, HBA 7, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1
InChIKey: NDDSGZLMPWVNAE-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 434.53, ALogP 2.99, HBA 8, HBD 1, PSA 97.03, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: KXYHGHLPVRVVGI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 4.57, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)Cn2ncn3cccc3c2=O)cc1
InChIKey: JNGFAZVIVURUQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.33, ALogP 0.82, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): Cc1sc2c(c1C)CN(C(C)(C)C)CN2C(=O)c1ccccc1
InChIKey: SXYXUQICKPCZID-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.48, ALogP 4.58, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC(=O)c1sc2nc(CSc3nnnn3-c3ccccc3)nc(O)c2c1C
InChIKey: TWNWRPKBUPWTIL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 3.18, HBA 10, HBD 1, PSA 106.68, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1F
InChIKey: XSNDQGHNYPCNAV-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.52, ALogP 5.11, HBA 4, HBD 1, PSA 62.55, QED 0.41
Compound (SMILES): COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC
InChIKey: APDYFAAMAXXIBS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.53, ALogP 3.08, HBA 7, HBD 0, PSA 102.22, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1
InChIKey: JNYIYQIHFWZOJH-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 490.59, ALogP 4.02, HBA 6, HBD 1, PSA 84, QED 0.45
Compound (SMILES): CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21.[I-]
InChIKey: DKDNIHDGMSRFCF-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 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.3, ALogP 5.36, HBA 2, HBD 1, PSA 20.84, QED 0.61
Compound (SMILES): CCCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: NGQIUGUVCCQZTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.42, ALogP 3.73, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: YCTOGUZIZBMTRG-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 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)c1
InChIKey: IPAYUNIMYVJWJX-UHFFFAOYSA-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 = 19356 nM (pChEMBL 4.710000038146973)
Descriptors: MW 353.81, ALogP 4.54, HBA 4, HBD 0, PSA 56.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: LZSPYXRRVCVACQ-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 241.29, ALogP 2.88, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21
InChIKey: LZJDHKWIGJESRE-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 341.48, ALogP 4.69, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IHJKYAOJKZMYSM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1
InChIKey: VJPKJWCZFZXYGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.39, ALogP 2.9, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1
InChIKey: BYAVRGSXETYLRJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.03, ALogP 3.86, HBA 7, HBD 0, PSA 57.5, QED 0.58
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1nc2ccccc2s1
InChIKey: MNUVEXBEAVKSDR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.34, ALogP 4.9, HBA 5, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(NC2CCCc3ccccc32)nc1)N1CCOCC1
InChIKey: AZYLNGSBJVSCNH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.48, ALogP 2.59, HBA 5, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(F)cc1
InChIKey: GSJJDDIAXMXTSI-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 368.39, ALogP 3.34, HBA 5, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1
InChIKey: ZABKSKVXPBTHFF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 372.37, ALogP 3.96, HBA 4, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GYWDNVCGQOXZBI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.76, ALogP 3.1, HBA 4, HBD 2, PSA 100.92, QED 0.55
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: PLOLFTFTXWLIRO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.7, ALogP 3.31, HBA 1, HBD 2, PSA 44.47, QED 0.63
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1C#N
InChIKey: HFRAYEALNRDZAA-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 247.69, ALogP 2.93, HBA 4, HBD 0, PSA 53.06, QED 0.82
Compound (SMILES): O=C(O)[C@@H]1Cc2ccccc2N1
InChIKey: QNRXNRGSOJZINA-QMMMGPOBSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 163.18, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(SCC(=O)NCC(=O)OCC)s1
InChIKey: UTJUECKQABKSFS-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 436.54, ALogP 0.08, HBA 11, HBD 2, PSA 136.58, QED 0.34
Compound (SMILES): CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XCQSYRBNQJAORO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.42, ALogP 3.15, HBA 6, HBD 2, PSA 92.89, QED 0.62
Compound (SMILES): C=CCOc1ccc(CNc2ccc3[nH]c(O)nc3c2)cc1OC
InChIKey: BEUXBRNVYUCXHM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 3.45, HBA 5, HBD 3, PSA 79.4, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCC2CCCO2)c(C)c1
InChIKey: QAPDHBPXICNNDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.5, ALogP 4.13, HBA 5, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3C)s2)cc1
InChIKey: XTMWYIYBAOIRAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.4, ALogP 2.86, HBA 6, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1
InChIKey: ICERHMNRCMONOI-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 404.9, ALogP 4.69, HBA 4, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): O=C(Nc1cccc2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: NLHHNUMTIRZZQZ-ULJHMMPZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.46, ALogP 5.16, HBA 4, HBD 2, PSA 101.34, QED 0.25
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(O)nc2c1C
InChIKey: YSBXWTTZPLJLJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.5, ALogP 3.48, HBA 7, HBD 1, PSA 79.96, QED 0.75
Compound (SMILES): O=C(NC(N=C(S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIKey: VAKBSJSQKQOLBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 516.62, ALogP 5.73, HBA 4, HBD 3, PSA 96.63, QED 0.12
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: QQZKGVUNEZYOTE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.22, ALogP 2.49, HBA 7, HBD 1, PSA 99.52, QED 0.76
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: GOAPWXAJQZZILI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.41, ALogP 3.35, HBA 9, HBD 1, PSA 135.92, QED 0.2
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1NC(=O)c1nn(CC)cc1Br
InChIKey: XWADTJFBKBXSON-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. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.29, ALogP 3.15, HBA 8, HBD 1, PSA 114.83, QED 0.57
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
InChIKey: IOIBZFRQAKDLMT-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 342.37, ALogP 4.83, HBA 5, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1
InChIKey: KDTRRWCMOOFYBE-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 353.33, ALogP 4.38, HBA 5, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): CCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: IBDFZRCZZZMHPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.35, ALogP 2.74, HBA 7, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3ccc(OC)cc3)nc(C)c2c1
InChIKey: WNZAWXABIUJKBW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.5, ALogP 3.69, HBA 5, HBD 3, PSA 107.01, QED 0.34
Compound (SMILES): O=C1CC(=O)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=N1
InChIKey: XIUWBOUDEKSBRD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.3, ALogP 0.67, HBA 6, HBD 2, PSA 130.77, QED 0.48
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: WADXPDDPAAFLRR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.27, ALogP 1.87, HBA 5, HBD 3, PSA 138.64, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: YQJZODHNAKLRKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.5, ALogP 2.48, HBA 7, HBD 1, PSA 92.09, QED 0.69
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)n[nH]c1O
InChIKey: MVKCLHVAAFTEKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c1
InChIKey: QPAZDBLSPLVXKS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.47, HBA 7, HBD 0, PSA 65.3, QED 0.71
Compound (SMILES): CCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: HJMLXIPJQNYLGM-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. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.97, ALogP 2.98, HBA 7, HBD 1, PSA 79.16, QED 0.57
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccccc2-3)c1
InChIKey: FZJFVIYSBBBFGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.34, ALogP 3.89, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): Cn1cc(CC(=O)Nc2cccc(C#N)c2)c2ccccc21
InChIKey: RHSJENXAGCALLZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 289.34, ALogP 3.23, HBA 3, HBD 1, PSA 57.82, QED 0.8
Compound (SMILES): Cc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: VQYPQQITAQUIEP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.22, ALogP 4.5, HBA 5, HBD 0, PSA 61.56, QED 0.54
Compound (SMILES): COc1cccc(N2C(=O)/C(=C\c3cccs3)NC2=S)c1
InChIKey: OAKNZLVOZZZNQN-UKTHLTGXSA-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 316.41, ALogP 3.02, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2cccc(O)c2)no1
InChIKey: AJKDEOUVBYRGRK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.29, ALogP 2.83, HBA 4, HBD 2, PSA 75.36, QED 0.89
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCc2ccccc2C1
InChIKey: OSNJIXPWCZQIKQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.39, ALogP 3.74, HBA 4, HBD 0, PSA 50.5, QED 0.71
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1
InChIKey: COTXKRODMONAQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.75, ALogP 3.12, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): Cc1ccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)cc1
InChIKey: IIIZCWOSMAORTQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 3.66, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(O)c1
InChIKey: FRVGXZYSWCACAO-ATVHPVEESA-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 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccccc1
InChIKey: PNBLAGJAUXZQTL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.32, ALogP 2.21, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIKey: QTPPCOYBDXFASS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.44, ALogP 2.42, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1
InChIKey: AGMFPKZQNRUFSU-QJOMJCCJSA-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 443.5, ALogP 4.1, HBA 5, HBD 1, PSA 80.64, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QCXJAQSJWTXIFU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 556.49, ALogP 4.53, HBA 5, HBD 1, PSA 103.86, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: OGXGWRAUJVUGMZ-RMKNXTFCSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.77, ALogP 4.77, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2cccs2)c2nc3ccccc3nc21
InChIKey: NMVCWNXKLBQPAQ-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 414.54, ALogP 3.93, HBA 7, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1
InChIKey: XYFFYCPLBDAFDX-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 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIKey: UXWHGCXMLGZWIU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.56, ALogP 4.64, HBA 6, HBD 0, PSA 96.61, QED 0.31
Compound (SMILES): COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O
InChIKey: SGCJTBABFGDQPM-YBFXNURJSA-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 482.51, ALogP 2.78, HBA 7, HBD 1, PSA 113.45, QED 0.6