lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(NC(=O)CCl)c(C)n1
InChIKey: IFCPJCYZNMTQGO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 201.66, ALogP 1.39, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(N2CCCC2=O)c1
InChIKey: FIPBIEBTHQWSCH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.38, ALogP 2.79, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccccc1
InChIKey: OQMNPDNYDPFXOH-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 449.53, ALogP 4.06, HBA 5, HBD 1, PSA 88.07, QED 0.61
Compound (SMILES): Cc1cccc(N/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1
InChIKey: PYUSZIKCGINRMK-RVDMUPIBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.36, ALogP 2.88, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CCCCN(Cc1cc2cc(OC)ccc2nc1O)S(=O)(=O)c1ccc(C)cc1
InChIKey: TWBBJUHOXIQOLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 4.25, HBA 5, HBD 1, PSA 79.73, QED 0.6
Compound (SMILES): CCCNC(=O)c1cc(SC)ccc1Cl
InChIKey: SWDVQACCNZSHJC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.76, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Fc1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1
InChIKey: BITFYXYDSVPGFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.71, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)C(Cl)c1ccccc1
InChIKey: OCCIUYLCKUWNKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.84, ALogP 4.6, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1cccc(F)c1
InChIKey: SLEVCCASMBGVOB-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 477.52, ALogP 4.38, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): Cc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O
InChIKey: GEGWCTDDFLTKFD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.48, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl
InChIKey: DWXRQMRAQORODI-MDZDMXLPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.36, ALogP 5.47, HBA 6, HBD 1, PSA 59.93, QED 0.29
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccc(Cl)cc3)C2=C(O)C1
InChIKey: IIBJLMRIIFWZGD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.88, ALogP 6.12, HBA 3, HBD 1, PSA 49.66, QED 0.64
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: UEYSGYODZXIAGB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.82, ALogP 3.42, HBA 6, HBD 0, PSA 78.26, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)c1
InChIKey: ZWDPJQHAWDWGMB-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 458.52, ALogP 3.66, HBA 8, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: XBEFQTHUADKZEH-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 288.3, ALogP 2.44, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
InChIKey: JBXKPQCXTUQRHA-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16260 nM (pChEMBL 4.789999961853027)
Descriptors: MW 389.37, ALogP 2.35, HBA 8, HBD 5, PSA 170.42, QED 0.32
Compound (SMILES): S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1
InChIKey: JTONJFUVEFZKSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.51, ALogP 2.07, HBA 5, HBD 0, PSA 18.95, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: PJFRVUICGRPQMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.3, ALogP 1.53, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c(O)c2c1
InChIKey: PBNVLYWYPMIGTP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.21, ALogP 2.82, HBA 8, HBD 1, PSA 162.54, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CN2CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIKey: WCHQGTWBQXUCFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.58, ALogP 3.33, HBA 5, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1
InChIKey: VKDCVADRHOFRFN-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 411.51, ALogP 3.9, HBA 9, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC
InChIKey: NXYJRFHKWDBBNI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.4, ALogP 4.03, HBA 5, HBD 0, PSA 83.11, QED 0.71
Compound (SMILES): CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3
InChIKey: HQQRTFJCPILGRZ-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 304.35, ALogP 2.75, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)N(C)C.O=C(O)C(=O)O
InChIKey: GDDNKVVFIUMABY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 345.87, ALogP 3.48, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CC(=O)c3ccc(O)c(C)c3O)CC2)cc1
InChIKey: UXZWAKVNNYTCPT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.42, ALogP 2.42, HBA 6, HBD 2, PSA 73.24, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(OC(F)F)c1
InChIKey: LYGSWDJEWCUYJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.13, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(CN1CCCC1)NC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: YQMHKQMNMSOXEF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.4, ALogP 2.99, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3F)[nH]n2)c1
InChIKey: LJNZETUEEBQTFK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: YBNNAJYDTXTSBX-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 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): CCCN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: GSOAVSPTBCLKEB-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.34, ALogP 0.93, HBA 2, HBD 1, PSA 18.84, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)c2onc3c2CCCC3)c1C
InChIKey: UKEYMTQWULUOOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: JFJFGMBXYHJFBJ-SFHVURJKSA-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 323.4, ALogP 2, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccccc2Cl)n1
InChIKey: XXKSNULCKIADLH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.73, ALogP 1.75, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): c1csc(-c2nc(-c3ccc(-c4ccon4)s3)no2)c1
InChIKey: VPEARZYXCWNBCV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 301.35, ALogP 4.18, HBA 7, HBD 0, PSA 64.95, QED 0.57
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(S)=NCC(=O)NCc2cccnc2)cc1
InChIKey: VDGWDOHSWJJKQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.53, ALogP 3.59, HBA 4, HBD 2, PSA 70.73, QED 0.34
Compound (SMILES): O=C(c1ccccc1)C(Sc1nc[nH]n1)c1ccccc1
InChIKey: QYSLYQQIXGIZCS-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 295.37, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cn1-c1ccccc1F)Nc1ccc(F)cc1
InChIKey: PNBHHGQYBBXOJQ-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 421.47, ALogP 5.55, HBA 4, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCc1cccc(Cl)c1
InChIKey: YZLAHMNRAJXDNZ-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 293.71, ALogP 2.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O
InChIKey: HBRNOSWZLULCKS-NTUHNPAUSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.95, ALogP 5.4, HBA 6, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 4849 nM (pChEMBL 5.309999942779541)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1
InChIKey: ZNQLOLYYOWTNDM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2/SC(=O)N(CCNC3=NS(=O)(=O)c4ccccc43)C2=O)cc1
InChIKey: NKRZBFUIJCHANP-GHRIWEEISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.55, ALogP 2.53, HBA 7, HBD 1, PSA 99.15, QED 0.69
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIKey: FLCOZUPPRLPCPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.53, ALogP 3.37, HBA 5, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)cc1
InChIKey: FVPOORLOWOBLGL-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 402.47, ALogP 5.71, HBA 3, HBD 1, PSA 43.26, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccc(C)cc3n3nnnc23)cc1
InChIKey: VJGMXPVLDBRRPA-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 333.36, ALogP 2.68, HBA 7, HBD 2, PSA 97.1, QED 0.6
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc21
InChIKey: WGFKCVUOWNZIFB-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 291.35, ALogP 3.01, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1
InChIKey: LLFKSRAHIRSPNB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.37, ALogP 2.5, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): CCCc1cc(O)nc(SCc2ccccc2)n1
InChIKey: FAYRSRFFPOPDNK-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 260.36, ALogP 3.43, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Cc1cc(C)c2nc(SCC#N)cc(C)c2c1
InChIKey: WKWBIOUINKNRFZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.35, ALogP 3.78, HBA 3, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: IDBSJLFIKYBBRP-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 345.47, ALogP 4, HBA 5, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWYUYNEIBXTKY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.52, ALogP 1.06, HBA 9, HBD 0, PSA 91.36, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)nn1C
InChIKey: FMDDFHIITFILTP-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 306.78, ALogP 3.24, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: KCEAJKSGRZBQMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.5, ALogP 2.57, HBA 5, HBD 1, PSA 78.41, QED 0.53
Compound (SMILES): CCCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: UCBSDEIESXJXND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 246.31, ALogP 2.48, HBA 3, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZVBUOWIVJEJSB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 449.33, ALogP 3.82, HBA 4, HBD 2, PSA 88.41, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1
InChIKey: PWYFKGMQNFKDHS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: DBGICQIDMMUZNS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.75, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.75
Compound (SMILES): Nc1nc(CN2CCC(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: VYOSGODVAZSQCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.65, HBA 6, HBD 2, PSA 79.96, QED 0.69
Compound (SMILES): COCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GIUQCUASWMZPDG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.94, ALogP 1.06, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1
InChIKey: GKXIGQSULUAJFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.72, ALogP 3.14, HBA 6, HBD 0, PSA 78.11, QED 0.69
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1
InChIKey: HSCSKNFTHBJHSV-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 445.5, ALogP 2.1, HBA 6, HBD 3, PSA 126.59, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1
InChIKey: IGBGUJLKLDHVJU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.43, ALogP 4.31, HBA 5, HBD 3, PSA 113.58, QED 0.41
Compound (SMILES): COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1
InChIKey: PYBOOANVVNTMPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.35, ALogP 3.24, HBA 7, HBD 2, PSA 99.72, QED 0.74
Compound (SMILES): C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YEQLEUCUAVYKSW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 1, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CC[C@@](O)(CC)C(C)O2)CC1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-NUEMYBSTSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2.Cl
InChIKey: JBOIQCZDOJLIME-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.58, ALogP 1.8, HBA 8, HBD 1, PSA 105.25, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1
InChIKey: KBGFZFKTWPESOD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  42640 nM (pChEMBL 4.369999885559082)
Descriptors: MW 458.58, ALogP 3.03, HBA 5, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccccc2)N1
InChIKey: KMUFVCVGOAAKNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.85, ALogP 4.21, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): Cc1nc2c(C(=O)NCCC3=CCCCC3)cnn2c(O)c1Cl
InChIKey: FRGZLXDVWBJHRU-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 334.81, ALogP 3.02, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): C#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1
InChIKey: GTBQDNPKLQYVCQ-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.19, ALogP 3.39, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: PSDOVSUVWXNLNR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5758 nM (pChEMBL 5.239999771118164)
Descriptors: MW 385.46, ALogP 2.74, HBA 5, HBD 1, PSA 63.27, QED 0.83
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccccc2C)cc1OC
InChIKey: JYZHAJUICXNROI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.49, ALogP 4.77, HBA 3, HBD 1, PSA 34.06, QED 0.49
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIKey: DAPFHKNFOZNRMW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.33, ALogP 3.93, HBA 5, HBD 0, PSA 52.06, QED 0.67
Compound (SMILES): COc1ccc(CSCCN=C(S)Nc2ccccc2)cc1Cl
InChIKey: IIBGMLFTVJEWFU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.94, ALogP 4.98, HBA 3, HBD 2, PSA 33.62, QED 0.31
Compound (SMILES): N=C(NOC(=O)c1cccc(F)c1)c1ccccc1
InChIKey: KMVQRTBXICRUMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.25, ALogP 2.51, HBA 3, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: AZLCVUAHHBCHTD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.91, ALogP 3.02, HBA 8, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GFIUPDJLOXKAOU-ZOBZBXOOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 672.65, ALogP 6.16, HBA 6, HBD 0, PSA 71.85, QED 0.22
Compound (SMILES): Cc1cc(Cl)nc(-n2nc(C)cc2C)n1
InChIKey: KWSKLMBENWXRSB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.68, ALogP 2.24, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)C2CCCCC2)s1
InChIKey: WOEITAFJDXDSTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.34, ALogP 2.62, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1cc(C(N)=O)cc(Br)c1OC
InChIKey: VGULIFJEXBRFIS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 260.09, ALogP 1.57, HBA 3, HBD 1, PSA 61.55, QED 0.9
Compound (SMILES): Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1
InChIKey: RLSQNRPHVWLYSY-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 386.47, ALogP 3.23, HBA 6, HBD 0, PSA 68.73, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12
InChIKey: GZFKJMWBKTUNJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.25, ALogP 2.74, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cc2cccs2)CC1
InChIKey: QGUTXAVIIDUSHD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.43, ALogP 2.65, HBA 4, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1
InChIKey: BPVNRBNPQQSOGY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.72, ALogP 2.02, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): CC(C)c1onc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIKey: CPODTMVYGJLEJD-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 303.32, ALogP 3.2, HBA 5, HBD 1, PSA 98.27, QED 0.68
Compound (SMILES): O=C(O)[C@@H]1CSC(c2cccnc2)N1
InChIKey: FSNGLHIMQHWTNF-JAMMHHFISA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.26, ALogP 0.87, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WTEDLIQOMIXNDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP 1.03, HBA 6, HBD 1, PSA 81.91, QED 0.78
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc2c1
InChIKey: JAIWPTBQSVSBST-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.52, ALogP 3.75, HBA 11, HBD 2, PSA 127.42, QED 0.36