lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccon1)Cc1cn(C)nc1-c1cccc(Cl)c1
InChIKey: PSHAZEOOQZRSFP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.79, ALogP 3.36, HBA 5, HBD 0, PSA 47.09, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: HPLUYJOCUCXWLK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@H]4CC[C@@H]23)cc1
InChIKey: WGIHSHKOZSXZBI-VVPRXLDFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 599.64, ALogP 4.03, HBA 9, HBD 3, PSA 146.99, QED 0.27
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: XTCBGBUZHROKHP-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 527.53, ALogP 4.37, HBA 8, HBD 2, PSA 114.46, QED 0.27
Compound (SMILES): Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIKey: FSHFRKKIBVABAJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.42, ALogP 4.85, HBA 5, HBD 1, PSA 67.6, QED 0.37
Compound (SMILES): CC(CCc1ccc(O)cc1)N(C)CCc1ccccc1
InChIKey: KJAVDHZFEIJNMJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(Cl)cc1
InChIKey: IXRJPKIWKUMNML-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 403.87, ALogP 3.9, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CSC1=N/C(=C\c2ccc(C)o2)C(=O)S1
InChIKey: RYYQSYCYNQWETF-YVMONPNESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 239.32, ALogP 2.92, HBA 5, HBD 0, PSA 42.57, QED 0.71
Compound (SMILES): c1ccc(NC(c2ccccc2)c2ccncc2)cc1
InChIKey: COLVRJICTKRNSH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.34, ALogP 4.28, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YYVASTQFSXAUPG-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 271.71, ALogP 3.86, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: FUAVTAZQSFGXPM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): CC1=CCC2C(=O)N(c3ccc(C(=O)Nc4ccccc4Cl)cc3)C(=O)C2C1
InChIKey: PGZWOVKYKVSGNM-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 394.86, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CCOc1ccc(-c2csc3ncnc(Nc4cccc(O)c4)c23)cc1
InChIKey: BRIAXUXTUXJMKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.44, ALogP 5.21, HBA 6, HBD 2, PSA 67.27, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ccco3)no2)c1
InChIKey: VLTZRGPEWQWHCK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.3, ALogP 2.87, HBA 5, HBD 1, PSA 77.5, QED 0.78
Compound (SMILES): O=C(CNCc1ccccn1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIKey: RGBPYIGERAPYNP-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  5491 nM (pChEMBL 5.260000228881836)
Descriptors: MW 423.4, ALogP 3.11, HBA 6, HBD 3, PSA 126.26, QED 0.38
Compound (SMILES): CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
InChIKey: LJHPDRCBTFIGRA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.39, ALogP 4.64, HBA 6, HBD 0, PSA 68.09, QED 0.67
Compound (SMILES): CC(NC(=O)c1cc2ccccc2o1)C(=O)O
InChIKey: OQIHMMYDSIKJQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.22, ALogP 1.64, HBA 3, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: YHIUVDXKDHKBEE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.87, ALogP 5.25, HBA 3, HBD 1, PSA 59.16, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJZYOXYNLOILPL-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 350.4, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): Oc1nc(-c2ccccc2F)nc2c1sc(=S)n2Cc1ccccc1
InChIKey: POCGIZKEUMLOBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 4.78, HBA 6, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: BKYJKWFYEDIXAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.44, ALogP 3.48, HBA 6, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3cccnc3)CC2)cc1
InChIKey: OHRLLFQLPPBPMG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.57, ALogP 3.65, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): Cn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1SC2
InChIKey: AOIRFVLUKQTLPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.45, ALogP 3.76, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)NNC(=S)Nc1ccccc1Cl
InChIKey: XSNMXFJSKXJVSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.97, ALogP 2.87, HBA 4, HBD 3, PSA 59.64, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1
InChIKey: UBALQXGBBJRMFK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.41, ALogP 0.85, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CC1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCc3ccco3)c2C#N)C1
InChIKey: SDBYKVFCYXCLGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.53, ALogP 4.75, HBA 7, HBD 2, PSA 104.36, QED 0.5
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: CEZDRNXMPNQOFD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.54, ALogP 4.94, HBA 6, HBD 2, PSA 79.9, QED 0.41
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(N(C)C)cc1
InChIKey: XZVOLWIQKPPFRO-KOSHJBKYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.51, ALogP 3.38, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)n1
InChIKey: LXINBNUQQCAFNF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.36, ALogP 3.87, HBA 3, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O
InChIKey: QYEZMTVZNJQYNJ-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 420.24, ALogP 2.99, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: JOCDWCXUGAQYOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.47, ALogP 3.44, HBA 4, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)cc1
InChIKey: YPSCNEZNQVWVJI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.46, ALogP 3.53, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1-n1cccc1
InChIKey: BTLPAJJJYDQMKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 226.2, ALogP 3.08, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)C(Cl)c1ccccc1
InChIKey: IMVSMUOZFQLCDA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.82, ALogP 4.21, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)NCc1ccc(F)cc1
InChIKey: NNOCMXIXSNMGKF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 3.81, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cc2nc(C)n(CCCN)c2cc1C.Cl
InChIKey: GUOUDLSGKGMSCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.32, ALogP 2.31, HBA 3, HBD 1, PSA 43.84, QED 0.86
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)NC1=NCCS1
InChIKey: WOZJKNCFIBIRNS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.33, ALogP 1.2, HBA 6, HBD 1, PSA 76.6, QED 0.92
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: LGGOFPMWMXXCQN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.33, ALogP 3.57, HBA 5, HBD 0, PSA 76.82, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: OQWHSZPEZYYCPL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.28, ALogP 2.88, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)cc1
InChIKey: RNJIMTQFEYYKQW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.48, ALogP 3.65, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WJFACCDSLMGJTA-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 484.98, ALogP 3.84, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: UNTZIEYXRYBLNG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.5, ALogP 1.01, HBA 10, HBD 1, PSA 108.11, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccco1)Sc1nc2ccccc2s1
InChIKey: UOZULYVTECBXNM-DHZHZOJOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.37, ALogP 4.55, HBA 5, HBD 0, PSA 49.82, QED 0.52
Compound (SMILES): CN(C)c1ccc(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: UFUVUQIUKDPGPJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.54, ALogP 3.98, HBA 3, HBD 2, PSA 65.2, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: AMPBXPOTWKUQNI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.49, ALogP 4.82, HBA 4, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: SNBWLODWSIALSV-AWEZNQCLSA-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 348.41, ALogP 3.46, HBA 3, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): C=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC
InChIKey: UPDGKKWDZRYOHL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.53, ALogP 1.97, HBA 8, HBD 1, PSA 107.81, QED 0.32
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccc4F)CC3)ccc21
InChIKey: QTKIUHCKGRADSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.45, ALogP 2.74, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2[nH]1
InChIKey: HHRZLCMZKGROLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.19, ALogP 3.76, HBA 2, HBD 2, PSA 58.03, QED 0.77
Compound (SMILES): Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIKey: XKNGOLWHSIGRGY-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 264.28, ALogP 4.12, HBA 3, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YWKNBIIICASGMW-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 399.92, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21
InChIKey: PKZDUEUZDLPGLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 4.45, HBA 5, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCOC)OC(=O)N2C1=O
InChIKey: NMAIQLJKMPDUFX-MQJOJFMZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 2.35, HBA 7, HBD 0, PSA 105.58, QED 0.46
Compound (SMILES): Cc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIKey: UGTRUBJKEDFXDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.51, ALogP 2.4, HBA 5, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CCc1cccc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIKey: ZNEXSIVDQYIJNY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.43, ALogP 5.12, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(SC(F)F)cc1
InChIKey: SFDRKBLFNCRUOJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.33, ALogP 2.43, HBA 5, HBD 1, PSA 82.34, QED 0.37
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JOXPLGCRWZUYSK-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 351.45, ALogP 2.24, HBA 4, HBD 3, PSA 93.78, QED 0.44
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccccc2)cc1Cl
InChIKey: IWUBWLQDDCVOEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.76, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CC(=O)Nc2ccccc21
InChIKey: PVBXNUKMOFVKDE-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(C)nc1C
InChIKey: BIASJTLADQTRKC-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 357.8, ALogP 4.25, HBA 6, HBD 0, PSA 78.11, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
InChIKey: JLGNOXFDWZKPHI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.4, ALogP 2.96, HBA 6, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2ccco2)ccc1NC(=O)C(C)C
InChIKey: KCVSVQSVWSIZOV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.33, ALogP 3.14, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): COc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1
InChIKey: CXLHLIVJVKDWPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.47, ALogP 3.69, HBA 4, HBD 1, PSA 42.32, QED 0.72
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(=O)Cc3cccs3)CC2)c1C
InChIKey: SVXWHTCYQUGEHS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.46, ALogP 1.69, HBA 7, HBD 0, PSA 66.63, QED 0.71
Compound (SMILES): Cl.O=C(CSc1nc(-c2ccc(F)cc2)c[nH]1)N1CCCCC1
InChIKey: HEJVYXXEINVTOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 3.32, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
InChIKey: SJWWTRQNNRNTPU-ABBNZJFMSA-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 658.92, ALogP 8.69, HBA 6, HBD 2, PSA 96.36, QED 0.08
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2OC)c(OC)c1
InChIKey: FCVUILRQHAJGTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.34, ALogP 2.64, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): O=C(C1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2
InChIKey: DZDUIKWIYRLCJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.43, ALogP 1.68, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): C[N+](C)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1
InChIKey: HMEZFWOQUYWCHD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 312.82, ALogP 3.65, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): COc1ccc(C2CC(=O)N(CCCN(C)CCc3ccc(OC)c(OC)c3)C2)cc1.O=C(O)C(=O)O
InChIKey: LVZUREQDXPLVHN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.56, ALogP 3.59, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): O=C(CSc1ncccc1C(=O)O)NCCC1=CCCCC1
InChIKey: RZIZAQLFPNLEAB-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 29160 nM (pChEMBL 4.539999961853027)
Descriptors: MW 320.41, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIKey: NVOPIWANHQRYQH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.78, ALogP 4.25, HBA 2, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
InChIKey: VMIMHZMKOSBELS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.39, ALogP 2.78, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): CCCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: BQUDAHXTIIIYOQ-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 308.41, ALogP 4.51, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Brc1ccc(C2=NN=C(c3ccncc3)c3ccccc3N2)cc1
InChIKey: KKOZHSMQVKLLFE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 377.25, ALogP 4.47, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): CCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1
InChIKey: QFZLOAGOXQMLCC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 342.44, ALogP 4.26, HBA 3, HBD 1, PSA 62.4, QED 0.76
Compound (SMILES): O=C(COc1ccc(Br)cc1F)NC1CCN(Cc2ccccc2)CC1
InChIKey: WGIJIQJCUJBCLB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.31, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](c3[nH]c4ccc(C)cc4c3C)N3CCC[C@@]23C1=O
InChIKey: KJQZYBKFXKAXSO-XAXKJMDRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.73, HBA 3, HBD 1, PSA 48.57, QED 0.65
Compound (SMILES): COC(=O)c1nnn(-c2ccsc2C(=O)OC)c1C(=O)OC
InChIKey: VGNIFBPFKCTFEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.3, ALogP 0.69, HBA 10, HBD 0, PSA 109.61, QED 0.6
Compound (SMILES): CC(C)NC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIKey: CDVRDZLULWGINS-ZHACJKMWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.41, ALogP 3.25, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccccc2O)=NO1
InChIKey: CVRVTUHMAJORTJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.34, ALogP 1.93, HBA 6, HBD 2, PSA 89.38, QED 0.89
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1
InChIKey: WYGOXTNSMJHDGA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: QLENBHULDZNUJW-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.36, ALogP 3.11, HBA 3, HBD 2, PSA 54.27, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1
InChIKey: ZNEQOQSVGKYIPL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.47, ALogP 3.36, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: CUNUNCZOZYNBKG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.87, ALogP 5.38, HBA 6, HBD 1, PSA 81.16, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N=C(NNC(=O)c3ccc(Cl)cc3)S2)cc1
InChIKey: ZGLBWPNKQIHGGK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.89, ALogP 2.61, HBA 6, HBD 3, PSA 108.89, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIKey: XYGZNIPFMPIBAH-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 473.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=P(O)(CCc1ccncc1)CN1CCCCC1
InChIKey: FYAYTBAFXQVMEE-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 268.3, ALogP 2.34, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): COc1ccc(C(O)C(CN2CCOCC2)c2ccccc2)cc1F.Cl
InChIKey: VJLCRYXVRYNFKK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 2.98, HBA 4, HBD 1, PSA 41.93, QED 0.87