lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(NNC(=O)c3ccc4ccccc4c3)=NC2=O)c1
InChIKey: DFNVHTKDLWMXJS-MOSHPQCFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1N=C(S)NCCCOC
InChIKey: TUUALSFAQRNVSB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.59, ALogP 4.34, HBA 6, HBD 3, PSA 81.18, QED 0.21
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCCCC2
InChIKey: FYSQOPNXZUHHBZ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.57, ALogP 4.08, HBA 8, HBD 1, PSA 81.18, QED 0.44
Compound (SMILES): COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: FTZDBSBCCHLFCQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.36, ALogP 2.67, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): O=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: GOEFKLPCCWJMBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.49, ALogP 4.72, HBA 5, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3Cc3ccccc3)cc2c1C
InChIKey: GMUBRDAIMBJLTR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.45, ALogP 4.38, HBA 4, HBD 2, PSA 46.5, QED 0.55
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: KUJAJRBKFGZHRW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.54, ALogP 5.36, HBA 5, HBD 2, PSA 101.3, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(C(=O)c2ccccc2)o1
InChIKey: DPWGNVFCOXQPNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.57
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VDMAVTYNBZMUHJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 11481 nM (pChEMBL 4.940000057220459)
Descriptors: MW 381.43, ALogP 2.81, HBA 4, HBD 1, PSA 92.55, QED 0.62
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: NDQSNPBQXRUCFE-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 265.32, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1
InChIKey: RXDWTDRPUXJDPY-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify agonists of the Transient Receptor Potential Channels 3 and 2 (TRPML3 and TRPML2). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1448, AID1525, AID1526, AID1562, AID1682, AID1809] Panel member name: TRPN1 Dose Response
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 356.9, ALogP 4.19, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)Cn1ncc(Br)c(Br)c1=O
InChIKey: DMLROGGDQNEWBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.03, ALogP 2.38, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): COc1cccc(CN(C)Cc2c(O)ccc3ccccc23)c1
InChIKey: RSHAOMLRIJFHIU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.39, ALogP 4.19, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): COc1ccc(OCC2CN3C(CCC(C)C3c3ccc(Br)cc3)C(=O)O2)cc1
InChIKey: CAOJJKCAKMDGBQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 460.37, ALogP 4.6, HBA 5, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1
InChIKey: SHQJQVAZYCIALI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.45, ALogP 2.59, HBA 7, HBD 1, PSA 91.56, QED 0.84
Compound (SMILES): Sc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: FIPCICHNOBBVMY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 5.07, HBA 5, HBD 1, PSA 38.67, QED 0.38
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccco2)c(Cl)c1.[Cl-]
InChIKey: PUKKJSHBOBEXBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.33, ALogP 6.39, HBA 3, HBD 1, PSA 29.05, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(C(F)(F)F)cc1
InChIKey: KHXKGSZCUMQYDV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.31, ALogP 4.54, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIKey: BYEKMFWEWUSPOQ-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 462.56, ALogP 4.49, HBA 6, HBD 2, PSA 109.18, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1
InChIKey: HZBDAVMNPPHHJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.33, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccc(Cl)c1
InChIKey: PWNATMAUVOHISP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: IUNCRGIFBDARER-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 417.47, ALogP 3.35, HBA 8, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2
InChIKey: FWHRFSMTPWUOJR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.34, ALogP 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)nc1
InChIKey: BDFMPKGLYUPDJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 2.04, HBA 9, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): Fc1ccccc1CSc1ccc(-c2ccco2)nn1
InChIKey: VWBRRCFASBDTMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ZAEASYBVEHWQDQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.2, HBA 6, HBD 0, PSA 92.95, QED 0.47
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1
InChIKey: FSTLRVANTTWOJW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.55, ALogP 3.9, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: PPFLBNJHUWBBMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.48, ALogP 2.94, HBA 6, HBD 2, PSA 106.23, QED 0.47
Compound (SMILES): COc1ccccc1CNc1cc(-c2cccnc2)ncn1
InChIKey: CEWXMNVWHQVUKW-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Cc1csc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)n1
InChIKey: KPYJUZGASBQBNI-OAIGWWADSA-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 421.43, ALogP 0.4, HBA 10, HBD 4, PSA 142.48, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIKey: CQINZRYPPQINEF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.57, ALogP 2.55, HBA 8, HBD 0, PSA 82.13, QED 0.41
Compound (SMILES): COc1ccc(C[S+]([O-])/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: SFXGKNBNDTZBEW-FOCLMDBBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.3, ALogP 3.63, HBA 5, HBD 1, PSA 83.51, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1
InChIKey: PNNGONYDLJJCBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): Clc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: MXMUCBOWNHPSIX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 9045 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.86, ALogP 4, HBA 6, HBD 0, PSA 52.83, QED 0.59
Compound (SMILES): O=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: NYEOOFCETKEGDM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.12, ALogP 4.03, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(CSc1nc(O)c(C2CCCCC2)c(O)n1)NCC1CCCO1
InChIKey: NXYVERNTXFUFPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.47, ALogP 2.32, HBA 7, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): COC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIKey: CGPCAMDCYWCCBI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.4, ALogP 2.82, HBA 7, HBD 1, PSA 83.03, QED 0.59
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: CZUVNIFKZPKCFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1386.16 nM (pChEMBL 5.860000133514404)
Descriptors: MW 459.49, ALogP 4.27, HBA 8, HBD 1, PSA 120.02, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(OCC(O)CNC(C)(C)C)c(Br)ccc12
InChIKey: YXEMGJLWVXKTDH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 487.42, ALogP 3.93, HBA 7, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c2c1CCCC2
InChIKey: JSHSDIIWNXVPMX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 261.35, ALogP 2.16, HBA 4, HBD 2, PSA 82, QED 0.82
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: LRIFMNKYASILOU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 410.51, ALogP 2.7, HBA 6, HBD 1, PSA 54.4, QED 0.64
Compound (SMILES): COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: DIKNNCDERCEXEP-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 427.38, ALogP 3.92, HBA 6, HBD 1, PSA 83.09, QED 0.67
Compound (SMILES): CC(C)n1nnnc1SCC(=O)NCCc1ccccc1
InChIKey: SIQIECPQHWZBBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.41, ALogP 1.7, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O
InChIKey: ZJJRTEOOOLTFRN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.29, ALogP 0.9, HBA 6, HBD 3, PSA 124.01, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1
InChIKey: RFBDEFKKGSMYPG-XNTDXEJSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.36, ALogP 3.97, HBA 5, HBD 1, PSA 98.26, QED 0.56
Compound (SMILES): Cc1nc(SCc2ccccc2F)c2cnn(-c3ccccc3)c2n1
InChIKey: YGBKBQWOLDCYIA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 4.56, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br
InChIKey: DMEWXOISMHSIPI-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 389.29, ALogP 4.7, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: VUVBNIGCEFPLBL-HXUWFJFHSA-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 371.41, ALogP 3.58, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): CCCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1ccc(C(C)C)cc1
InChIKey: YQMWEFYZMGBWQU-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 406.53, ALogP 4.97, HBA 4, HBD 0, PSA 51.54, QED 0.53
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2o1
InChIKey: PYHOACAUBGDGTK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.36, ALogP 3.52, HBA 4, HBD 1, PSA 54.71, QED 0.8
Compound (SMILES): O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: IPTLQSJCHAXKAB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  19300 nM (pChEMBL 4.714000225067139)
Descriptors: MW 426.86, ALogP 4.39, HBA 6, HBD 1, PSA 107.13, QED 0.49
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: RDFZDZYYGVDCSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.42, HBA 5, HBD 1, PSA 93.83, QED 0.62
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1C
InChIKey: XYOUHPBXHTUTKM-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.41, ALogP 3.78, HBA 5, HBD 1, PSA 81.47, QED 0.61
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CN)CCC[C@@]21C.O=C(O)c1ccccc1
InChIKey: OSVFSXQGUVYMIT-NJBQKBHSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.48, ALogP 4.78, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: BTHBQNIVWROPJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 3.52, HBA 6, HBD 1, PSA 101.78, QED 0.6
Compound (SMILES): N#Cc1ccccc1OCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: FJJRKQUVBYDXEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.91, HBA 5, HBD 1, PSA 92.33, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)cc1
InChIKey: YPFVACQLVNMMCL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.4, ALogP 0.11, HBA 9, HBD 3, PSA 149.43, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n2C1c1ccccc1
InChIKey: XZCVIZAREPDSTA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 560.56, ALogP 3.26, HBA 11, HBD 0, PSA 130.44, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(c2[nH]cnc3c4cc(OC)ccc4nc2-3)CC1
InChIKey: ACCHCSGLJKLRSO-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 355.4, ALogP 2.35, HBA 6, HBD 1, PSA 83.58, QED 0.78
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccc2c(c1)OCO2
InChIKey: SXBAYIGUEDERDU-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 279.32, ALogP 0.71, HBA 4, HBD 3, PSA 71.62, QED 0.43
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1.Cl
InChIKey: XWEUWQNTKVNBLR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.59, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: AZXGDECSBDFRMU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 2.55, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1cc(C)c(O)c(C)c1
InChIKey: LKXACJABQVXYKR-XNTDXEJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 2.46, HBA 4, HBD 2, PSA 82.35, QED 0.46
Compound (SMILES): O=C(c1cccs1)N1CCn2c1nc1ccccc12
InChIKey: UKHQAUKTLNKSQP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.33, ALogP 2.76, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: NGGRXCCACIAMPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.38, ALogP 4.18, HBA 2, HBD 2, PSA 44.37, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCCC1
InChIKey: PDSPHXLDFQNKIV-GQCTYLIASA-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 266.32, ALogP 2.68, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CCCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: HYXPNXSWIJJMLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.31, ALogP 2.25, HBA 4, HBD 1, PSA 50.68, QED 0.83
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)C1CCC1
InChIKey: DMBVSNFWJWWDRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.35, ALogP 2.46, HBA 5, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1
InChIKey: ZKLQIEODAMLDSR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.27, ALogP 4.32, HBA 6, HBD 2, PSA 77.99, QED 0.7
Compound (SMILES): CCOc1ccc(N2C(=O)C[N+]([O-])=Cc3[nH]c4ccccc4c32)cc1
InChIKey: VBAROBPYFQUJSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.36, ALogP 3.17, HBA 3, HBD 1, PSA 71.4, QED 0.59
Compound (SMILES): Cc1cc2c(c(=O)o1)C(CC(C)C)C(C#N)=C(N)O2
InChIKey: WAXMNTDOSCKZQI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.29, ALogP 2.16, HBA 5, HBD 1, PSA 89.25, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)CC1
InChIKey: LLNRIPPMHPTFQX-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.53, ALogP 1.06, HBA 9, HBD 0, PSA 94.6, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BQQVOJSHHJPMKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIKey: SKEUTMOOSCXYFU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.81, ALogP 4.84, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: BXSRKSXLTNUCCD-RXVVDRJESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 520.59, ALogP 2.95, HBA 7, HBD 3, PSA 139.48, QED 0.35
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1
InChIKey: RPDOPRIULLIATF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 408.49, ALogP 3.65, HBA 9, HBD 0, PSA 91.63, QED 0.36
Compound (SMILES): CCCN1CN=C(S)N(c2ccccc2C)C1
InChIKey: BSUUVPWYXYJVNG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.38, ALogP 2.73, HBA 3, HBD 1, PSA 18.84, QED 0.83
Compound (SMILES): Cc1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: WAMWYWVBJFCLEG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 267.21, ALogP 3.32, HBA 4, HBD 0, PSA 43.33, QED 0.68
Compound (SMILES): COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC
InChIKey: WREARYJGKONEQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.47, ALogP 3.09, HBA 9, HBD 0, PSA 97.99, QED 0.4
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: JVDAHWMLZLAMIO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.41, ALogP 3.35, HBA 6, HBD 1, PSA 74.23, QED 0.56
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N
InChIKey: VXZJGHPVKBQRGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.38, ALogP 3, HBA 7, HBD 0, PSA 81.44, QED 0.61
Compound (SMILES): CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@@H]12
InChIKey: YHGXHXTZNBXLKF-WNPXVNDRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.63, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Br
InChIKey: GMRXFBJZXZLDTM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 31771 nM (pChEMBL 4.5)
Descriptors: MW 462.32, ALogP 4.53, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Clc1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: BWYOTOAMUYEMBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.9, ALogP 4.08, HBA 5, HBD 1, PSA 50.28, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cc(C)cc(C)c3)c2c1
InChIKey: UNHQYILZFIUVJF-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 4.16, HBA 2, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): Nc1sc(-c2ccccc2)n[n+]1Cc1cccc2cccnc12.[Br-]
InChIKey: QLZJNBFVFDDECS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 3.28, HBA 4, HBD 1, PSA 55.68, QED 0.59
Compound (SMILES): CC(CNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1)c1ccccc1
InChIKey: GHPIGMGARIKHOQ-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 510.64, ALogP 6.44, HBA 5, HBD 1, PSA 59.81, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCCC(C)C)c1
InChIKey: OTLFTLLKAZORPE-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 344.45, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.79