lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCc2ccncc2)cc1
InChIKey: YIBXOCGYPSCMOP-BBBJDBCTSA-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 613.45, ALogP 5.11, HBA 6, HBD 2, PSA 106.62, QED 0.24
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccncc1)oc1ccccc12
InChIKey: RZPAINBGEKVMIU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccs2)n1
InChIKey: ZSJXBFMHSSEYIW-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Cc1cc(N)ccc1-n1c(C)ccc1C
InChIKey: LAXJDTOMMNRYAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): CCSc1nc2ccccc2n1Cc1ccccc1F
InChIKey: JEDLQXCRXOMYNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 4.34, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1
InChIKey: DEQWWOJJTAHLQN-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 361.3, ALogP 5.49, HBA 5, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1C
InChIKey: QZXPNTYGSCOCNN-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 524.6, ALogP 4.17, HBA 7, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)cs2)n1
InChIKey: YZBDZUOXXAUYMV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1
InChIKey: VTYKWIRHZOHICQ-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 442.47, ALogP 4.06, HBA 6, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): N=C1c2c(cc(O)n3c2nc2ccccc23)CN1CCN1CCOCC1
InChIKey: QNNJJTHTFXIHSG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Galactosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 1.67, HBA 6, HBD 2, PSA 77.09, QED 0.75
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: YBOFREVRRLCBAF-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 418.38, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FMNVERLGHOIHBQ-UHFFFAOYSA-M
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 321.47, ALogP 4.52, HBA 2, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: KMPPZPCOJIFCSY-PKNBQFBNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccco2)cc1)c1ccco1
InChIKey: RPQQSWRWBLHKJP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.27, ALogP 3.34, HBA 5, HBD 1, PSA 81.68, QED 0.59
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCCC1
InChIKey: CENBNVWUXGWPJQ-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 323.85, ALogP 4.3, HBA 5, HBD 1, PSA 39.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCN2CCOCC2)cc1
InChIKey: MYVDCKYDAGPECN-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 417.89, ALogP 2.66, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIKey: AUPGLSWGHJQOJG-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 282.37, ALogP 2.47, HBA 5, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1OC
InChIKey: ZRCMGZIIVNVXJQ-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 431.54, ALogP 4.28, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: ZMGKFMOVOIGFFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.92, ALogP 3.51, HBA 5, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): Cc1ccc(O)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIKey: PJRBIUKCMMJUOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.78, ALogP 3.13, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccncc1
InChIKey: CTLXNLUSJCAMRD-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 370.43, ALogP 3.51, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21
InChIKey: PBRIMTJJMFPCKV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.31, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: QHUZKFSODAIFHR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.36, ALogP 4.71, HBA 7, HBD 0, PSA 88.11, QED 0.36
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCOC)C(C)=C1
InChIKey: WTCIBLAUGCNABD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.47, ALogP 2.89, HBA 5, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(C)cc2)nc1C
InChIKey: PSFKSUQIWRYTOW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.35, ALogP 3.21, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1ccc2c(c1Cl)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: YCLFNFMIGLHWRQ-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 453.35, ALogP 5.31, HBA 5, HBD 2, PSA 92.47, QED 0.37
Compound (SMILES): O=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIKey: NLJQBQOBRFPOAO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.46, ALogP 4.42, HBA 5, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)N(c1ccccn1)C1CCCCC1
InChIKey: WKWQEKKFIWDBQQ-OBGWFSINSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.42, ALogP 4.35, HBA 3, HBD 0, PSA 56.99, QED 0.62
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2nccs2)c1
InChIKey: UFCDIXRCVJLNQM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.15, ALogP 1.84, HBA 6, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c3ccco3)CC2)cc1
InChIKey: MYCMIKJKPAZFJD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.59, ALogP 2.9, HBA 8, HBD 1, PSA 93.48, QED 0.51
Compound (SMILES): CC(=O)NCc1ccc(C(=O)CCl)cc1
InChIKey: RDOCZJFXANZQGR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 225.68, ALogP 1.74, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1)C(C)C
InChIKey: DHBJXHQJJIUZAD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  93549 nM (pChEMBL 4.0289998054504395)
Descriptors: MW 391.47, ALogP 4.27, HBA 5, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CCOCN(C(=O)CCl)c1c(C)cccc1CC
InChIKey: VTNQPKFIQCLBDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.77, ALogP 3.12, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cn1c2c(c(=O)[nH]c1=O)C(c1ccc(O)cc1)C1=C(O)c3ccccc3C1=N2
InChIKey: VTOIWHGYZDGCRG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.37, ALogP 2.33, HBA 6, HBD 3, PSA 107.68, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1cccnc1
InChIKey: YWQFCRRNTSUDQK-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC
InChIKey: KPLDGBRMQQHKJO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.51, ALogP 4.04, HBA 7, HBD 2, PSA 87.28, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3C(=O)OCC
InChIKey: DKFCHNMEFGQKMQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 3.33, HBA 4, HBD 1, PSA 68.39, QED 0.88
Compound (SMILES): COc1cccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)c1OC
InChIKey: RFVPUIBACZPPEE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64573 nM (pChEMBL 4.190000057220459)
Descriptors: MW 348.42, ALogP 3.24, HBA 5, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): O=C(NC(=S)NCc1ccco1)c1cccc(Cl)c1
InChIKey: XFWWPCAUSUMZGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.76, ALogP 2.74, HBA 3, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3
InChIKey: NUBJHXDZQDDBMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.52, ALogP 2.21, HBA 7, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: SDWAITUIRFGLGJ-UHFFFAOYSA-M
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 422.42, ALogP 2.54, HBA 6, HBD 3, PSA 143.63, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c2ccccc12
InChIKey: ALBGDTTZLJJWIJ-SOFGYWHQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: SVPKJVZSWCOADM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 23937 nM (pChEMBL 4.619999885559082)
Descriptors: MW 297.36, ALogP 4.55, HBA 3, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): CC(=O)N(/C=C\C=C\C=C1/Sc2ccccc2C1=O)c1ccccc1
InChIKey: XNTRBVIDEXYJQL-QOPTXWDBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 4.98, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: CMEOVZCXWHPSDZ-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 255.32, ALogP 3.27, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CSc1nn(CCc2ccncc2)c(=S)s1
InChIKey: ALUKKNWNZXWXRT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.42, ALogP 3.03, HBA 6, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=C1CS/C(=C\[N+](=O)[O-])N1c1ccccc1
InChIKey: WZAJGYJJKCRCCZ-POHAHGRESA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 > 59605 nM (pChEMBL 4.224999904632568)
Descriptors: MW 236.25, ALogP 1.84, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1-c1ccccc1
InChIKey: ZLFMVTBYEJFZAI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: RITDDNZDVXMLNW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 496.41, ALogP 3.97, HBA 8, HBD 1, PSA 74.09, QED 0.32
Compound (SMILES): O=CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: TYLOIXLQVUJDOS-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 357.46, ALogP 2.94, HBA 5, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: CFVNVLRHAKDKAW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC2CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIKey: FRRFLGJTMMANGA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  45200 nM (pChEMBL 4.34499979019165)
Descriptors: MW 395.5, ALogP 3.32, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: GATOOAFUELABBW-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 409.39, ALogP 3.86, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIKey: BBVMRYLCSDWAKO-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 318.42, ALogP 3.87, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/C=C/Nc2ccccc2)C1=O
InChIKey: CLXRCDAPFXURLT-LZHOECQMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccccc4)cc3)CC2)C1=O
InChIKey: VBHCAJQVUCHGDA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.47, ALogP 2.19, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: JDAPIOVVXOAJOM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 742.64, ALogP 2.7, HBA 18, HBD 0, PSA 232.77, QED 0.16
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCCCCC3)c(O)c2c1
InChIKey: JGLNVYZABVCVBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.59, ALogP 2.58, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2C
InChIKey: UTRZLPJCDLJLJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5941 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.33, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): Nc1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: UNRCKELZEFURKT-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 313.36, ALogP 4.65, HBA 4, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): N#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O
InChIKey: UFUGIGWDNIDTBB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.4, ALogP 3.19, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F
InChIKey: PIDUNTNZZJUVNJ-AATRIKPKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.25, ALogP 2.88, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C/c3cc[n+](C)cc3)c2c1.[I-]
InChIKey: YKOSSXUIKLPQDO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.36, ALogP 3.78, HBA 0, HBD 1, PSA 19.67, QED 0.68
Compound (SMILES): Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YVOZBVRXELKJNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.05, ALogP 4.65, HBA 6, HBD 0, PSA 54.26, QED 0.37
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2cccs2)n1
InChIKey: QXVOJQRXLVOULE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 273.32, ALogP 3.18, HBA 6, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: IYTDIHBYTAIGOJ-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 431.9, ALogP 4.79, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1
InChIKey: GMWSTABFRAUBSA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.5, ALogP 5.15, HBA 3, HBD 2, PSA 74.85, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIKey: ZXQVEMKWURAWID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.57, ALogP 2.88, HBA 6, HBD 0, PSA 75.09, QED 0.72
Compound (SMILES): CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RDYAGBNKOBUIKB-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.42, ALogP 1.97, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: CHDCBILKDYWOOU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.87, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: QZVYRLXSFHQMEE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 3.71, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CN1CCc2cc3c(cc2C1O)OCO3.Cl
InChIKey: DLNQCQJCIITVHC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 207.23, ALogP 0.89, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)C1N(O)C(=O)NC1CCCCC1
InChIKey: OLZNOLMCUCLSGY-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.59, ALogP 4.09, HBA 6, HBD 2, PSA 74.27, QED 0.42
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C1CCCCC1
InChIKey: YBBPQSODVBZFET-XNTDXEJSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.47, ALogP 2.87, HBA 4, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: SLMKSOVUNUKOTH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.39, ALogP 3.09, HBA 6, HBD 1, PSA 93.9, QED 0.55
Compound (SMILES): Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: AJWCNDGIIISORR-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 416.54, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(C)cc4)oc(=O)c23)cc1OC
InChIKey: GVDZSWDAOUSYSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 4.91, HBA 6, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIKey: ZQRSAAUSTVDGMH-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.92, ALogP 4.47, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCC1CCCO1
InChIKey: WCIIGSISOBLDMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.36, ALogP 3.96, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: SHSNTVBJUMRPKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.37, ALogP 3.15, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccncc4)no3)cc2)cc1
InChIKey: GWUYHWSWTKOILT-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIKey: BQGDIRIOAIDOFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.39, ALogP 3.04, HBA 7, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: BISANUGBRLZNKT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ILLWXMMRIDUOBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.23, ALogP 3.62, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): Fc1ccc(F)c(NC(S)=NCCc2ccccc2)c1
InChIKey: JVQSDXLSRNQRGK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.35, ALogP 3.91, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br
InChIKey: LYRHKHXPDLTBIP-QPJJXVBHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.19, ALogP 4.58, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIKey: OGNMPGBLOQERST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 5.11, HBA 7, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LZJDGVGNWDEWIX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.43, ALogP 6.96, HBA 5, HBD 1, PSA 64.74, QED 0.27
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNc1cccc(Cl)c1
InChIKey: VLPGZBFTSCWBQY-BOPFTXTBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.24, ALogP 5.01, HBA 3, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccco3)nc2c1
InChIKey: GJCYVPMECYVOKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: FARPGTHCTHJRIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.49, ALogP 5.09, HBA 5, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: AIFJFSSAFFWSLK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.47, ALogP 2.59, HBA 7, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: XDOXZFXJIASILF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.38, ALogP 2.34, HBA 5, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: OPRYGESYLWZJDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.41, ALogP 1.13, HBA 9, HBD 1, PSA 126.28, QED 0.5