lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(O)nc2c1
InChIKey: IUBUGQSQEFTLNB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.29, ALogP 3.35, HBA 5, HBD 2, PSA 82.89, QED 0.63
Compound (SMILES): CCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: GUTKFMRYMYLBLL-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 3.07, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(C)o2)CC1
InChIKey: JDDDFGSICKRJDW-VOTSOKGWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.33, ALogP 1.77, HBA 3, HBD 0, PSA 36.69, QED 0.76
Compound (SMILES): Oc1nc(S)nc2c1CN(Cc1ccc(F)cc1)CC2
InChIKey: HCCPGJHBLZDJHI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 291.35, ALogP 2.17, HBA 5, HBD 2, PSA 49.25, QED 0.66
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: VBNKADBOQNDEGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.4, ALogP 3.19, HBA 7, HBD 0, PSA 96.49, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: SFANWPUQNDZBNG-QDVYDORWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.44, ALogP 2.86, HBA 7, HBD 1, PSA 122.51, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
InChIKey: MCBSZIDQUDBWTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.34, ALogP 2.48, HBA 6, HBD 1, PSA 77.11, QED 0.63
Compound (SMILES): CCSc1ccccc1C(=O)NCC1CCCO1
InChIKey: RYPAVWNUMVTUOQ-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 265.38, ALogP 2.71, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C/C(Cl)=C/Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: HNZMOTXHUWBJGQ-FLIBITNWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.7, ALogP 2.85, HBA 6, HBD 0, PSA 61.82, QED 0.61
Compound (SMILES): NC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=NO
InChIKey: DGJDIMMILZECQC-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.65, ALogP 2.43, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): COc1ccc(CC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
InChIKey: FUEIZAAWYKHQAA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.46, ALogP 4.03, HBA 5, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COCCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: QOGBJTSXIJNPGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.56, ALogP 4.92, HBA 6, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1
InChIKey: PAFWWUXBXORWKF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1.Cl
InChIKey: BDEPJWAUOLDCRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.53, ALogP 3.04, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): Oc1c2nc3ccc(Cl)cc3c-2ncn1CCN1CCCCC1
InChIKey: BOZPCUFWWHYKJA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1C
InChIKey: HSMFPBTYUNJAEY-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 308.39, ALogP 4.14, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIKey: KNJZZTOUHCAVGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.43, ALogP 3.87, HBA 5, HBD 1, PSA 89.54, QED 0.51
Compound (SMILES): Cc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2
InChIKey: HORIHSOVHACGHN-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 314.41, ALogP 3.65, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1
InChIKey: CZVTWJGLWFKWRT-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.5, ALogP 3.57, HBA 7, HBD 2, PSA 82.17, QED 0.63
Compound (SMILES): CC(C)(C)NC(=S)NC(=O)C12CCC3CC(CC(C3)C1)C2
InChIKey: GSJKSAXRWCGEOK-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 308.49, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: RUCKZROUAGPZEN-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.47, ALogP 3.06, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1
InChIKey: OUSKASKWWPBVJD-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 299.4, ALogP 2.59, HBA 4, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC
InChIKey: ZBHXTOAOZYOSCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.32, ALogP 3.19, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23
InChIKey: FCEVNJIUIMLVML-GTXMFSIISA-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 333.38, ALogP 1.11, HBA 6, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1
InChIKey: FZNRUWFUDXBDNK-RUDMXATFSA-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  1170 nM (pChEMBL 5.932000160217285)
Descriptors: MW 378.33, ALogP 3.53, HBA 5, HBD 1, PSA 90.7, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccc(SCc2cccc(C)c2)nn1
InChIKey: CGLAKNACPKDPPR-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 322.43, ALogP 4.75, HBA 4, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: UYQUBGJRPBCOSU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.26, ALogP 6.22, HBA 5, HBD 1, PSA 69.29, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC
InChIKey: LUEGFRBDVCYEHV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.5, ALogP 4.45, HBA 7, HBD 2, PSA 114.51, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)N(CCN1CCCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: COJJDCZEIKOSRF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.57, ALogP 3.65, HBA 6, HBD 2, PSA 87.16, QED 0.69
Compound (SMILES): CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: CFRBMLKPAOBXRN-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 390.48, ALogP 2.83, HBA 6, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: FKRPYXCRUAIJQQ-VAWYXSNFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67522 nM (pChEMBL 4.171000003814697)
Descriptors: MW 277.37, ALogP 3.72, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@@H]1O
InChIKey: RQWOHGAQECLWCJ-KLDLSCFWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 596.85, ALogP 8.91, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1ccccc1Cl
InChIKey: PKXGDYSGFVAGSX-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 324.83, ALogP 3.45, HBA 4, HBD 1, PSA 41.9, QED 0.68
Compound (SMILES): COc1ccc(/C(O)=C/c2nc3ccccc3n(-c3ccccc3)c2=O)cc1
InChIKey: JSUJUKDCTFAOHG-JCMHNJIXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.41, ALogP 4.45, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccccn4n3)CC2)c1
InChIKey: PHLPOCDAFQJNKZ-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 334.42, ALogP 2.91, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: SRHQEOHMRBILGI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.22, ALogP 4.53, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)CC1
InChIKey: KFTSOQSFJIWFHV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 4.26, HBA 3, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c1
InChIKey: WCRQFMVHEJPFAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.46, ALogP 4.57, HBA 2, HBD 2, PSA 56.33, QED 0.55
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XXTPJXYYTPGKMM-XYOKQWHBSA-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 373.84, ALogP 2.63, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): CCNc1nc2nc(O)c3c(c2s1)OC(N)=C(C#N)C3c1ccc(C)cc1
InChIKey: SAMOSELYGDJNJZ-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 379.45, ALogP 3.36, HBA 8, HBD 3, PSA 117.08, QED 0.64
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C
InChIKey: COKFLWQKVUSMKQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 348.42, ALogP 2.45, HBA 4, HBD 1, PSA 79.62, QED 0.9
Compound (SMILES): Cn1ncc(Br)c1C(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: WQPFSRNZZFYBOF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 373.1, ALogP 1.6, HBA 5, HBD 1, PSA 70.72, QED 0.82
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2cc(C)n(CCC)c2C)n1
InChIKey: QLSNNWADLFXIGD-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 347.48, ALogP 3.94, HBA 6, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1ccccc1Br
InChIKey: HGKJAQMBESIPHV-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.38, ALogP 3.69, HBA 6, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): CN(C)CCCNc1ccc(-c2nnc(O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: CKNFJVDAYVBJGC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 3.27, HBA 7, HBD 2, PSA 104.42, QED 0.38
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2c1
InChIKey: HHNOOYGHBAEPCL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.56, ALogP 6.45, HBA 6, HBD 1, PSA 101.51, QED 0.25
Compound (SMILES): CSc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: OYOWOIAYWSMGTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.37, ALogP 1.67, HBA 5, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1
InChIKey: VVPVYVWYHMUJEO-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 425.56, ALogP 3.96, HBA 7, HBD 1, PSA 92.83, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: QBLICEQUVVHMSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.37, ALogP 7.31, HBA 3, HBD 2, PSA 57.78, QED 0.3
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: AOULUDBWBQBNHI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.57, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): NC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N
InChIKey: MZEXRCSVJIGQQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.69, ALogP 1.27, HBA 4, HBD 2, PSA 86.93, QED 0.86
Compound (SMILES): C=CCOc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1
InChIKey: PDXATFCCJICAGR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.47, ALogP 4.54, HBA 3, HBD 2, PSA 33.62, QED 0.63
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1
InChIKey: QOQLWZSYIMENEM-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 458.02, ALogP 2.8, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1
InChIKey: WKUCYYXCKHSFJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.49, ALogP 0.42, HBA 4, HBD 0, PSA 78, QED 0.78
Compound (SMILES): CCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIKey: PMDNFQUICDVOML-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 342.42, ALogP 3.02, HBA 5, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21
InChIKey: GIGTZSKIWARBDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.72, ALogP 2.01, HBA 4, HBD 0, PSA 58.17, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1
InChIKey: CZTADHFVPMNRLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.56, ALogP 3.85, HBA 5, HBD 1, PSA 87.42, QED 0.69
Compound (SMILES): Cl.OCCN(CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2
InChIKey: GOZILZUHWCKUEI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.49, ALogP 1.26, HBA 5, HBD 3, PSA 73.16, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: YJSXUNDALGQAMJ-UYRXBGFRSA-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 471.53, ALogP 4.26, HBA 9, HBD 1, PSA 92.32, QED 0.33
Compound (SMILES): Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: CFPUVYHXHQEXLF-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 430.48, ALogP 4.55, HBA 6, HBD 0, PSA 51.89, QED 0.48
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C
InChIKey: DYCRWCZPRDUZLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.56, ALogP 4.73, HBA 7, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIKey: WCUVNCSJFVQDAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.41, ALogP 2.76, HBA 6, HBD 1, PSA 80.9, QED 0.67
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIKey: NKEAHESALVUHAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.57, ALogP 3.16, HBA 8, HBD 0, PSA 111.88, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: JTKIIKWCHGUKFH-UKTHLTGXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.42, ALogP 4.59, HBA 5, HBD 0, PSA 53.35, QED 0.52
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1ccccc1C
InChIKey: UQEHGWMLXKZKHJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 328.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1
InChIKey: LMGAAAQDKYMVEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.03, ALogP 4.31, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N([C@H](COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIKey: XULGGNHFYJNCBE-MHZLTWQESA-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 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nnc1-c1cccc(OC)c1
InChIKey: UJQFXRIIFNMJQR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.49, ALogP 4.18, HBA 7, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): CCOCCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: MQZKQPXBUVIIBX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 307.4, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.67
Compound (SMILES): CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cc(Cl)ccc1OC
InChIKey: NODLJAPEOKUJHZ-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 414.89, ALogP 4.12, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): CCN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1c(F)cccc1F.O=C(O)C(=O)O
InChIKey: MTXOOGPLJBANAM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 395.84, ALogP 3.2, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): O=c1sc2ccccc2c(=O)n1Cc1ccccc1F
InChIKey: RDCUDRCASGNAMS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.31, ALogP 2.61, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AVXTXEJVUMZJFI-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 444, ALogP 4.6, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: ZHFFKVRJFSSMBQ-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 379.44, ALogP 3.91, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)cc1
InChIKey: OMRLTROOJATYJJ-NRFANRHFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.53, ALogP 3.72, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(C)cc(O)n3)nc2c1
InChIKey: JGBVKLZKXUSJRA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.32, ALogP 2.49, HBA 7, HBD 2, PSA 93.05, QED 0.77
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIKey: LKDGLFTWGVHFGA-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.5, ALogP 6.96, HBA 0, HBD 0, PSA 3.88, QED 0.29
Compound (SMILES): CC(C)c1ccc(N/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1
InChIKey: DURNLZQBPSHZND-ZROIWOOFSA-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 329.43, ALogP 2.51, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: QPCJJMNFOSLKFQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.79, ALogP 3.56, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): Nc1ccccc1-c1nc2ccccc2c(=O)o1
InChIKey: NSEDDEBVJPEPRI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.25, ALogP 2.44, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCCC1
InChIKey: ONHQGFMYIYCMSX-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 331.39, ALogP 3.65, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): C=C1C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C[C@@]13OC1CC(=O)C(C)(C)C(C(OC(C)=O)C(=O)OC)[C@@]12C
InChIKey: QSQFOIMEVMOMIJ-CLOUWBAUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 528.6, ALogP 4.1, HBA 9, HBD 0, PSA 118.34, QED 0.32
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1
InChIKey: LRYSABRRNBKPQA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 < 1562.5 nM (pChEMBL 5.806000232696533)
Descriptors: MW 345.45, ALogP 3.38, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2c(OC)cccc2OC)c(OC)c1
InChIKey: HXRAAJRMRUFZAB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.34, ALogP 2.97, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): Cc1ccc(C)c(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)c1
InChIKey: BUVXSHBAOBWPTA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.46, ALogP 4.31, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(SCC#CCO)o2)cc1OC
InChIKey: DWANYJXONMZOGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.34, ALogP 1.84, HBA 7, HBD 1, PSA 77.61, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-]
InChIKey: WJJIVYUGNPDDGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.35, ALogP 2.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): CSc1nn2c(C)c(C)c(C)nc2c1C#N
InChIKey: IXSBWIZXXOSYRA-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 232.31, ALogP 2.25, HBA 5, HBD 0, PSA 53.98, QED 0.71