lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc3c(S)nnc(C)c3c2C)cc1
InChIKey: KCGYRJGFRLIWJP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  24318 nM (pChEMBL 4.613999843597412)
Descriptors: MW 270.36, ALogP 3.03, HBA 5, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)o1
InChIKey: DPVHLUSYXUOTFV-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 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIKey: PEKSTCSHJJNYQZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.46, ALogP 3.97, HBA 6, HBD 0, PSA 86.05, QED 0.44
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: VEQNNVQWCPXZSE-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 409.49, ALogP 2.23, HBA 7, HBD 2, PSA 101.48, QED 0.48
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OCCN1CCOCC1
InChIKey: KEDGDEQTAQBZBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.53, ALogP 2.01, HBA 9, HBD 2, PSA 130.55, QED 0.67
Compound (SMILES): Cc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIKey: GSSAXVCDAPTSKY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1
InChIKey: DQDXJAXRPBFAKS-VOTSOKGWSA-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 351.49, ALogP 3.6, HBA 4, HBD 0, PSA 18.95, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CO)o1
InChIKey: GZDUSCXOYLJTSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.29, ALogP 2.93, HBA 4, HBD 1, PSA 51.19, QED 0.78
Compound (SMILES): Oc1ccc(O)c2c1C1c3ccccc3C2c2ccccc21
InChIKey: LXCHSZSNUOVMSM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.33, ALogP 4.09, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1
InChIKey: UTLHGJPNNHTWKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 3.81, HBA 6, HBD 2, PSA 106.23, QED 0.45
Compound (SMILES): O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: OUYRCPLUZMRCCN-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 362.77, ALogP 3.71, HBA 5, HBD 1, PSA 98.54, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: DWGNPBBEALVNIR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: OODWDKOVTOSKAX-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 384.77, ALogP 3.83, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): c1csc(CSc2nnc3sc4ccccc4n23)c1
InChIKey: MCRJAEYERQMVPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.44, ALogP 4.3, HBA 6, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: LQSFEWCAZFMVFB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.55, ALogP 2.97, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(SC2CCc3ccccc3C2=O)nc1N
InChIKey: OKKCQLYNVHPNPT-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 343.41, ALogP 2.53, HBA 7, HBD 1, PSA 95.17, QED 0.67
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(F)c3)c12
InChIKey: FMABFSDXQZDQEM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: IOBXCYXUOUMTHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.57, ALogP 3.11, HBA 6, HBD 1, PSA 62.51, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc21
InChIKey: UPZZXFBOEFCBDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 4.11, HBA 4, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): O=C1N=C(Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: JDYGVUGEKCJOSG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.27, ALogP 2.58, HBA 3, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)c(C)c1
InChIKey: GNISZGAEAVTSTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.56, ALogP 4.04, HBA 7, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): CCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC
InChIKey: MDTLAHMQZNZXSI-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 367.49, ALogP 4.01, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: ZRFVBXYRDIUDPG-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 322.24, ALogP 3.9, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): C=CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC
InChIKey: PKMMWLYTDUYCLW-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  51210 nM (pChEMBL 4.290999889373779)
Descriptors: MW 526.53, ALogP 4.11, HBA 9, HBD 3, PSA 169.46, QED 0.14
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1-c1ccccc1
InChIKey: XRDZSYAPJOLIRU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.35, ALogP 2.9, HBA 6, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(OCC#CCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: AZJOUIONXATKGK-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 273.38, ALogP 2.95, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccsc2)[C@H]2COCC=C12
InChIKey: DKODWWWXNVZULB-UONOGXRCSA-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 308.37, ALogP 2.19, HBA 6, HBD 1, PSA 106.62, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(F)cc1
InChIKey: CEFYNMXAQOJNNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 3.73, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: FNESYDFRCQEEKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.36, ALogP 3.79, HBA 5, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): CC(C)CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12
InChIKey: OORYLEOEHIAVSW-JZSRCMMISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 3.71, HBA 6, HBD 1, PSA 68.88, QED 0.67
Compound (SMILES): Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O
InChIKey: GJXDPSNMRCQIJX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.5, ALogP 3.48, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCc3ccco3)c2n1
InChIKey: ZNGBGXDOBCZSTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.22, ALogP 4.14, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: LCURYAIWHXXAOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(OCc1ccccn1)c1ccc(COc2ccccc2Cl)o1
InChIKey: MPGORUGZBCWFRF-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.77, ALogP 4.26, HBA 5, HBD 0, PSA 61.56, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: HAFVYSKURMXBGR-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 479.54, ALogP 3.85, HBA 8, HBD 1, PSA 91.04, QED 0.3
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: NTUQQFGFRQITLD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.81, ALogP 4.13, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIKey: XIBSMTOTQYNEMM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.33, ALogP 2.3, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: XMUWKNBBISWCEC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 3060.15 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.47, ALogP 5.11, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: IACZLTKFFUVRIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIKey: LFQDRZKYWOBANR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.81, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c4c(cccc24)CC3)C1=O
InChIKey: UERKEUZFSMPVBM-RGEXLXHISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.45, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1
InChIKey: UHXZXBLFBFMHIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.46, ALogP 3.8, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O
InChIKey: JWWHLDSWTPNVCQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.88, ALogP 3.55, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): Nc1cccc(Nc2ccccc2)c1
InChIKey: VJTZHXQAZLGBHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): CCc1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: YWMIXGFRIQPZMT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.5
Compound (SMILES): CC1=NC(=O)C(N=Nc2ccccc2)N1c1ccccc1
InChIKey: HVTKMMYIUYGONQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.31, ALogP 3.56, HBA 4, HBD 0, PSA 57.39, QED 0.81
Compound (SMILES): CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIKey: CVGLJDNSQWTQAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.34, ALogP 4.98, HBA 4, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): C=C1CCc2c([nH]c3ccc(OCC(C)C)cc23)C1=O
InChIKey: ZWJPRXUXVGPEJZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 269.34, ALogP 3.89, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S
InChIKey: OWEKIJTVEPVMLJ-DHZHZOJOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 262.33, ALogP 1.87, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: WESCNKPYTMFUIY-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 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 65.59, QED 0.79
Compound (SMILES): Cc1cccc(NCCNc2cccc(C)c2)c1
InChIKey: WXEZZUDLDARSKV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.35, ALogP 3.83, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CCN(CC)CCn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIKey: XNRPWZMOVUAHLY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28446 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C
InChIKey: WKRQLEPAASCSAK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 6547 nM (pChEMBL 5.179999828338623)
Descriptors: MW 294.33, ALogP 2.78, HBA 6, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccn3)sc2c1
InChIKey: HZHJFLCQYCWEIU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.36, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: CKLNJEVAHISUMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.55, ALogP 1.7, HBA 8, HBD 1, PSA 116.17, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: QDEGMPXTGWEAPT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.37, ALogP 3.34, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1
InChIKey: PCLLQVIUHMRPBF-ZRDIBKRKSA-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 305.33, ALogP 0.79, HBA 6, HBD 1, PSA 87.73, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1
InChIKey: VGIAKDMQQYNPLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 1.93, HBA 5, HBD 2, PSA 93.19, QED 0.86
Compound (SMILES): O=C(O)Cc1c(O)ccc2ccccc12
InChIKey: JXCXDZUOPZXGIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 202.21, ALogP 2.17, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CCC2
InChIKey: BJFBZCMAPVQWEQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.38, ALogP 3.58, HBA 3, HBD 1, PSA 59.16, QED 0.85
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DULLINYUQQESBK-PICNGLBESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 573.67, ALogP 4.27, HBA 6, HBD 0, PSA 81.08, QED 0.38
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: ANIYBQKJLOCTTB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 454.57, ALogP 3.61, HBA 4, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: YFHWDFSHOGJEEG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 26451 nM (pChEMBL 4.579999923706055)
Descriptors: MW 363.79, ALogP 3.36, HBA 7, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(Br)o1
InChIKey: DXKHDGIGQDOAKN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 488.77, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PWGMEYDBPPCPMQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.34, ALogP 4.14, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCOCC2)c1O
InChIKey: NUQHIMKPLURKFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.83, ALogP 4.6, HBA 5, HBD 1, PSA 57.42, QED 0.82
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(-c2cccs2)s1
InChIKey: OYPOEZVOLGZFQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.41, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1
InChIKey: WKLBUTJJZQTGQD-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  23590 nM (pChEMBL 4.626999855041504)
Descriptors: MW 418.52, ALogP 2.41, HBA 6, HBD 2, PSA 98.15, QED 0.55
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2
InChIKey: PCKAVDWEWDCYHR-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 498.63, ALogP 5.08, HBA 6, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)s1
InChIKey: VUCKRLOLRYXLTC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.6, ALogP 3.68, HBA 10, HBD 2, PSA 139.97, QED 0.33
Compound (SMILES): CCn1c(=O)c2c(n3c(S)nnc13)-c1ccccc1CC21CCCCC1
InChIKey: DEQBYTRDRTXHTA-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 366.49, ALogP 3.62, HBA 6, HBD 1, PSA 52.19, QED 0.67
Compound (SMILES): COn1c(C)c(C)c2c3nonc3ccc21
InChIKey: AHNJIWWIKOVSFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.23, ALogP 1.85, HBA 5, HBD 0, PSA 53.08, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: NYEATZKZUUBDAU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.53, ALogP 2.06, HBA 8, HBD 1, PSA 120.08, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: VBAKQZCCDBQSRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.3, ALogP 3.02, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: BTAJYZYHDLOLTG-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 405.45, ALogP 5.79, HBA 3, HBD 1, PSA 59.31, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NC3CC3)c3ccccc3n2)c1
InChIKey: WVFWHWUAJQNZON-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 354.44, ALogP 3.24, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIKey: FUBOGCJYAYRPCO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.92, ALogP 4.76, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Cl
InChIKey: ZLYULJKNCGHJHZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.81, ALogP 2.61, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): Clc1cc(Cl)c2nc(N3CCCCC3)sc2c1
InChIKey: ZNHKZFSEGDXXMF-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 287.22, ALogP 4.59, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
InChIKey: GUZSONRLTJXHCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.45, ALogP 0.97, HBA 9, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIKey: VDVBWVDRBZPWKZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCCc2ccccc2)cc1
InChIKey: ZHQHGRVTIMVHLK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.44, ALogP 3.8, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC
InChIKey: INKSLJKETIBZQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Cl)cc1
InChIKey: BVYLZTRCMPYMEV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.83, ALogP 2.01, HBA 4, HBD 1, PSA 79.62, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1
InChIKey: ZZXNWSABDOCEFL-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 440.55, ALogP 1.32, HBA 11, HBD 1, PSA 126.28, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1
InChIKey: RYYGQQKVEMFWTE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.32, ALogP 6.5, HBA 3, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1cc(Cl)ccc1Cl
InChIKey: ZNXCQDPJVDRPJT-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.29, ALogP 4.57, HBA 5, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: MQXGDOLOVNTENR-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 313.83, ALogP 4, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1
InChIKey: PNNPDXTXHQHWMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.48, ALogP 3.68, HBA 7, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): CC(C)C1Nc2ccc(S(N)(=O)=O)cc2C2C=CCC21
InChIKey: QAPGNKVYTHSMMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.4, ALogP 2.44, HBA 3, HBD 2, PSA 72.19, QED 0.82