lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: KKQJHHJKFWMYKZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cc(C)ccc2C)o1
InChIKey: UXGKJDDHNRKIMU-PBHICJAKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.56, ALogP 4.27, HBA 7, HBD 1, PSA 111.39, QED 0.69
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: ULRGIOOICJQYLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CC1CCCC2(C1)N=C(S)c1c(sc3c1CCCC3)N2
InChIKey: ZTOTWGKXKZHRDV-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 306.5, ALogP 4.64, HBA 3, HBD 2, PSA 24.39, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BYYSRQHVIOZWEJ-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 241.25, ALogP 2.67, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIKey: CZZUEQUIRYSDOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.55, ALogP 2.67, HBA 10, HBD 0, PSA 92.12, QED 0.29
Compound (SMILES): COc1cccc(CNc2ccc3nc(-c4ccc(N)cc4)c(OC)n3n2)c1
InChIKey: HQRHGSRWOHGIRI-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.43, ALogP 3.61, HBA 7, HBD 2, PSA 86.7, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)Nc1ccccc1Cl
InChIKey: NVKLTCLUAZKJDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.93, ALogP 4.68, HBA 6, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccco4)CC3)ccc21
InChIKey: LGAKMXJVXYINAE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 387.48, ALogP 4.37, HBA 4, HBD 0, PSA 41.62, QED 0.52
Compound (SMILES): CCCCc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: WHDMACDJFWZHIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.29, ALogP 2.4, HBA 3, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(c2nc3ccccc3o2)C1
InChIKey: OCCIFDIVOTVYEU-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 353.47, ALogP 4.05, HBA 4, HBD 1, PSA 58.37, QED 0.82
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C
InChIKey: AFOUUUKRDLZLOC-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 458.54, ALogP 5.33, HBA 7, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cn2c1
InChIKey: KANXUDIONBSTAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.4, ALogP 2.56, HBA 4, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1
InChIKey: GKFUWGIKXZPLAX-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 47844 nM (pChEMBL 4.320000171661377)
Descriptors: MW 292.38, ALogP 4.75, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: SHVMSYDTOYCGDZ-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. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 5250.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.42, ALogP 2.3, HBA 5, HBD 0, PSA 59.38, QED 0.74
Compound (SMILES): Cc1ccc(Cc2cnc(N)s2)o1
InChIKey: PLGBERAULUHQJB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.26, ALogP 2.22, HBA 4, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): CCc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: UPISSJKTBJGBFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.41, ALogP 3.4, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1C
InChIKey: OMNGMJMBWPLZLA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)C(C)C1
InChIKey: AGXWQFWCNAMZEJ-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 510.59, ALogP 3.52, HBA 8, HBD 2, PSA 105.36, QED 0.42
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1
InChIKey: YWVADNHYPFYPBF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.58, ALogP 5.2, HBA 2, HBD 2, PSA 31.39, QED 0.35
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccoc4)n3)c2c1
InChIKey: BUIPJAXBVPYADU-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 334.38, ALogP 3.88, HBA 5, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: DFVYHLSGGPKYEL-QPJJXVBHSA-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 415.8, ALogP 5.04, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: FWCWAROYBYYKRO-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.35, ALogP 3.71, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C
InChIKey: VMVZVLPMWCBOFI-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 461.59, ALogP 3.51, HBA 8, HBD 2, PSA 119.23, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC
InChIKey: SPHBJUZJORINDQ-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 353.35, ALogP 3.98, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N
InChIKey: LVAKNKPEHFLBQK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.46, ALogP 3.84, HBA 5, HBD 1, PSA 73.98, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: XQTWWQCHTYENDU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.38, ALogP 3.3, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): Cc1cccc(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: SNNMVOFTYZSZJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): Cc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: CHHFIFGOWAXRHN-XMHGGMMESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.4, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc(Cl)c1O
InChIKey: BTIAAMWQYVYEFI-ZROIWOOFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12666 nM (pChEMBL 4.896999835968018)
Descriptors: MW 345.81, ALogP 4.12, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1
InChIKey: KCFBJWDCLGKMSZ-ZHACJKMWSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6307 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.77, ALogP 4.83, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2cnc3cc4c(cc3c2S(=O)(=O)c2ccccc2)OCCO4)cc1
InChIKey: OJBZUEUAQQWDJV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): COC(=O)N(c1ccccc1)P1(=S)OCCO1
InChIKey: WKWZHIHNTHACQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.25, ALogP 2.53, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1C3c1ccccc1
InChIKey: DQMIBJDNMXJXIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.43, ALogP 3.99, HBA 7, HBD 2, PSA 95.9, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1
InChIKey: LGIFHGBAMCQMJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.55, ALogP 5.89, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: XKSZUJVLXLFQJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.45, ALogP 2.63, HBA 7, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChIKey: KGZUHYIHYBDNLC-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 320.4, ALogP 3.1, HBA 5, HBD 2, PSA 93.28, QED 0.56
Compound (SMILES): CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIKey: JWUACHIPJWCTHH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 340.83, ALogP 4.63, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: UOFHLAGBKBBFMM-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 315.4, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: JHMUGNOCEPLDSC-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 350.33, ALogP 4.31, HBA 5, HBD 1, PSA 102.45, QED 0.42
Compound (SMILES): CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: HDVCYGFIRPUSDM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.54, ALogP 1.23, HBA 10, HBD 1, PSA 109.78, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
InChIKey: LZSXHSUAHXJGMD-OUKQBFOZSA-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 347.44, ALogP 5.2, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)c1
InChIKey: FUWWUGSWWBLLEW-YVLHZVERSA-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 383.47, ALogP 3.63, HBA 5, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)nc1
InChIKey: WVNFNWLEDGDRRB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.9, HBA 4, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1ccc(Br)cc1)Nc1ccccc12
InChIKey: MTSKAOKUDRLMGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: UWGRSYSEKCDLNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 4.85, HBA 4, HBD 0, PSA 45.79, QED 0.5
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: INGPGMNGYHDWKP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.5, ALogP 1.85, HBA 8, HBD 0, PSA 97.36, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: NMEUISSPDVDMBJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.34, ALogP 3.2, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YFHMEHGGLJWWGN-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 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCOc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: ZMTCZJOHCRHWEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.33, ALogP 3.16, HBA 6, HBD 1, PSA 85.97, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2ccoc2C)n1
InChIKey: OGQPXXQSTQREPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.27, ALogP 2.61, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21
InChIKey: KOILERLDQNKZTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.38, ALogP 1.2, HBA 7, HBD 1, PSA 86.22, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: OUGDVSYSNSYHDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.31, ALogP 1.75, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Cc1csc(N=C(S)Nc2ccccc2)n1
InChIKey: MTPBIYCXUSZVHH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.51, ALogP 4.36, HBA 5, HBD 3, PSA 75.61, QED 0.33
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1ccco1
InChIKey: DYYNFEFKNVBOOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.54, ALogP 4.87, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CCCn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: KTDQBYXWPBWQGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.43, ALogP 4.48, HBA 3, HBD 2, PSA 42.21, QED 0.42
Compound (SMILES): CCN(CCN(C)C)C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIKey: ZYDBIQZHYSKTRC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 1.89, HBA 6, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIKey: JOPKGCBRCAKMAU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.34, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIKey: PNCFCEUAEBGJQO-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  29630 nM (pChEMBL 4.5279998779296875)
Descriptors: MW 361.41, ALogP 2.35, HBA 6, HBD 1, PSA 71.64, QED 0.61
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccs4)o3)c2C)cc1
InChIKey: JLYSXIINKUKSSB-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 425.54, ALogP 5.19, HBA 8, HBD 0, PSA 70.15, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c1
InChIKey: FPSXUFWBKQYDAA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 4.67, HBA 7, HBD 0, PSA 77.69, QED 0.47
Compound (SMILES): COC(=O)Nc1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: IPVVISINZFBWEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 3.49, HBA 4, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC1CC(C)CN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1
InChIKey: VPBKLTLIXOEQMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.6, ALogP 4.05, HBA 6, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1
InChIKey: BSQMIGGBRFZCHW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.93, ALogP 3.88, HBA 5, HBD 1, PSA 87.42, QED 0.55
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1C1CCCCC1
InChIKey: JCKYKEOZMASMEF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.33, ALogP 3.75, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c4c(cccc24)CC3)C1=O
InChIKey: PWQKSZXDVMYISF-AQTBWJFISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.42, ALogP 3.61, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: WPQYUGBEHVLXTR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.4, ALogP 2.96, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1C(=O)/C=C\c1ccoc1
InChIKey: WJRRCQTXSDOXSG-VURMDHGXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.31, ALogP 4.34, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
InChIKey: SMXDYHNHMSPPHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.57, ALogP 4.37, HBA 8, HBD 1, PSA 87.26, QED 0.37
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: DSKYCKXZSYCMMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.49, ALogP 1.38, HBA 8, HBD 2, PSA 110.71, QED 0.44
Compound (SMILES): O=C(CNCCC1=CCCCC1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: PUOCBXUILBATHC-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 355.53, ALogP 4.49, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): Clc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: LJFRHFCBNFUAJN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.79, ALogP 3.48, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CCCc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N
InChIKey: GJZQMJVPYUXHIO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.9, HBA 5, HBD 1, PSA 62.35, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1
InChIKey: YXGRNLKOWGYNKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.54, ALogP 3.66, HBA 7, HBD 1, PSA 85.69, QED 0.65
Compound (SMILES): CN1/C(=C\C(=O)COc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21
InChIKey: LDQQTSNLIWMABB-JMIUGGIZSA-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 351.4, ALogP 3.67, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): COC(=O)C(C)n1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: KPVSTLSJDCJCAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.35, ALogP 2.25, HBA 7, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccn1
InChIKey: NFJNQFKILZZSOM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1
InChIKey: HKTQMNIBQUGQPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.32, ALogP 3.59, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIKey: YZEJIVHEKNOOOB-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18759 nM (pChEMBL 4.730000019073486)
Descriptors: MW 383.4, ALogP 5.58, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/c1ccc2c(c1)CCN2CCCCl
InChIKey: OZVJFSDUSSGCSJ-RVDMUPIBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.91, ALogP 2.47, HBA 4, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1F.Cl
InChIKey: AHNBHSMPUWGIFO-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OCC)nc(N2CCCCC2)n1
InChIKey: TUSPHNIBXFMXQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.48, ALogP 2.69, HBA 10, HBD 0, PSA 108.15, QED 0.53
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OFLJDKFQDPUHJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.77, ALogP 3.43, HBA 4, HBD 1, PSA 54.6, QED 0.92
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2)no1
InChIKey: KSXUGTPFTNMDQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.48, ALogP 4.99, HBA 6, HBD 1, PSA 86.48, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1
InChIKey: VCUDGAYSKNHUEP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 2.8, HBA 5, HBD 1, PSA 76.36, QED 0.75
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccco2)nc1SC
InChIKey: OPBUMFVQVOJGIF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.34, ALogP 1.46, HBA 7, HBD 0, PSA 77.99, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3cccs3)nc2C1
InChIKey: RPDVHHLKHNIXSL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.41, ALogP 3.61, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOc1cccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)c1
InChIKey: CGLMMUNUGSJUJK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.49, ALogP 4.87, HBA 6, HBD 1, PSA 52.83, QED 0.51
Compound (SMILES): CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O
InChIKey: SNTXEDZIOQLSFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 1.81, HBA 5, HBD 1, PSA 56.92, QED 0.88