lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIKey: PEHZIMXGJRCCQT-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 262.38, ALogP 3.6, HBA 4, HBD 0, PSA 53.75, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)cc2)cn1
InChIKey: GZKSGGUOGSWEIA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.42, ALogP 3.98, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZCBCFRIDOSOSM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.3, ALogP 3.77, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1
InChIKey: RYJBPOCJNPNZCL-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 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc(C)c1C
InChIKey: VGFUCZMOAPIEJW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 31470 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 3.45, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: MTVSVMQSCBDJGH-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 424.46, ALogP 2.25, HBA 6, HBD 2, PSA 107.88, QED 0.61
Compound (SMILES): CNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O
InChIKey: YRNGBDZEMMQNNX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.82, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1
InChIKey: LRMBMBPGFKLKDE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP 4, HBA 6, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: LDYURYAXCISGAL-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 334.38, ALogP 3.09, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: OAYBGKCDRQNOFP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.47, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccc(O)cc1)S(=O)(=O)CC2
InChIKey: XEKBBHLTGFJQJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 2, PSA 107.42, QED 0.81
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@@H]2C1=O)C1(OCCCO1)[C@H]1O[C@@H]1[C@H]3O
InChIKey: FEVFRDJKJYQGTD-AYOIDZNCSA-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.36, ALogP -0.17, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KLYKBGKWTGHMNS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1
InChIKey: DQLIXQYVHSOHLD-KRWDZBQOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.47, ALogP 1.94, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2)n1CC1CCCO1
InChIKey: RUVMBMKQQWWUBV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.46, ALogP 3.87, HBA 5, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIKey: HZVNREMABNFFPU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.84, ALogP 4.71, HBA 3, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: KETOHIGKDROJRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 4.04, HBA 4, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)c2c1
InChIKey: BSMNGCVIJNQDAI-CLFJUMGRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.53, ALogP 3.18, HBA 6, HBD 2, PSA 118.81, QED 0.56
Compound (SMILES): c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: DXEXPZNXDFUMQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 3.95, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIKey: QLROYWKBPIURNS-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 372.49, ALogP 3.66, HBA 5, HBD 1, PSA 79.19, QED 0.45
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-JKWVGCSGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1CCO
InChIKey: QDUBOZBRAPZKDO-ZHACJKMWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.4, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1
InChIKey: ZKTSGGLGUCHGCS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 466.47, ALogP 6.01, HBA 7, HBD 1, PSA 82.82, QED 0.29
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc2ccccc12)c1ccc2ccccc2n1
InChIKey: GIQGCIWBMMAIEN-RGEXLXHISA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 34202 nM (pChEMBL 4.46999979019165)
Descriptors: MW 353.38, ALogP 4.58, HBA 3, HBD 1, PSA 67.26, QED 0.43
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIKey: SCEARCRDIGYGFJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.35, ALogP 2.84, HBA 5, HBD 0, PSA 46.32, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIKey: XQFVUZKZROZNNP-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 303.4, ALogP 4.3, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COCCNC(=O)c1cc2sc3ccccc3c2s1
InChIKey: GZBOGSVHLNBYHJ-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 291.4, ALogP 3.49, HBA 4, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: GAMGAUOEAAYTOE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.42, ALogP 3.97, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NGFYSVJWYNOJNU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.28, ALogP 5.05, HBA 6, HBD 1, PSA 96.74, QED 0.41
Compound (SMILES): O=C(O)C1CSC(CCc2ccccc2)N1
InChIKey: OFMACPNNROAUSV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 237.32, ALogP 1.73, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: RDOUWSBVPKUHGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 2.87, HBA 7, HBD 1, PSA 109.16, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1
InChIKey: WRBUDWDUKVSBNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.41, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NZZKHBAIOKVFPR-QGOAFFKASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.49, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3
InChIKey: ROCYUXASGCDEKB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.56, ALogP 4.7, HBA 6, HBD 2, PSA 80.48, QED 0.47
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BZEQKGPLESLWSU-IQGXZWDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 657.76, ALogP 4.35, HBA 7, HBD 0, PSA 105.99, QED 0.26
Compound (SMILES): Br.CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.O
InChIKey: NNMVLXXREKXRBD-QCUBGVIVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
InChIKey: BYIUTBBPZFVDJL-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 628.26 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.47, ALogP 3.34, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FIGJPPPBXJXISW-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 388.41, ALogP 1.62, HBA 6, HBD 3, PSA 122.6, QED 0.4
Compound (SMILES): CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12
InChIKey: ZXXDKMMETGPUSV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.3, ALogP 1.39, HBA 8, HBD 0, PSA 104.29, QED 0.53
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)n1
InChIKey: XCZPUTHBWBNNIL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.46, ALogP 3.07, HBA 8, HBD 1, PSA 107.73, QED 0.47
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1ccco1
InChIKey: RQZDXANBAOIMKD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.39, ALogP 2.14, HBA 5, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1ccccc1
InChIKey: SKYWRIUZQXTRGB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 3.41, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIKey: XZGWRSCGNNAMQH-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  37330 nM (pChEMBL 4.427999973297119)
Descriptors: MW 501.59, ALogP 3.34, HBA 9, HBD 0, PSA 119.67, QED 0.27
Compound (SMILES): CCc1cc2c(SCC(=O)c3cccs3)ncnc2s1
InChIKey: FYACVTKOHSCYNY-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 320.46, ALogP 4.29, HBA 6, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): c1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCC4
InChIKey: VOTMZYIMJUXJCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 2.31, HBA 9, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): Cl.OCCN1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: UAYFNRVVLARMRX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 2.34, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIKey: OYBPNKPXXAKELN-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 486.64, ALogP 4.58, HBA 9, HBD 0, PSA 73.27, QED 0.21
Compound (SMILES): O=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)SC2C1
InChIKey: DEVCPJJPBHURQL-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 428.91, ALogP 3.89, HBA 5, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): COc1cc(-c2ccccc2)nc(N)n1
InChIKey: NVXGRADJIFIBIO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 201.23, ALogP 1.73, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12
InChIKey: LOQUVEWCPHKFJK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.32, ALogP 3.94, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1
InChIKey: KQHCYSPQLCJYQP-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 251.33, ALogP 3.54, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): CCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(O)CCCC1=N2
InChIKey: WBPXHPJYPAAUDP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.42, ALogP 4.2, HBA 6, HBD 1, PSA 63.3, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1
InChIKey: NDZYDBLDEGHKTQ-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 394.49, ALogP 4.29, HBA 5, HBD 0, PSA 63.41, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2ccco2)nc2ccccc21)N1CCCCC1
InChIKey: UDOBLYMODKCMTO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 3.31, HBA 4, HBD 0, PSA 51.27, QED 0.75
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)c1
InChIKey: SHAAQEGZPYSJEA-WOJGMQOQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.4, ALogP 3.12, HBA 5, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: FFURLHLPJRTSAW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 403.43, ALogP 1.46, HBA 8, HBD 0, PSA 99.21, QED 0.44
Compound (SMILES): Cc1oc2cc(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FLXKCXNYAWIORB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 510.54, ALogP 5.52, HBA 8, HBD 1, PSA 137.98, QED 0.19
Compound (SMILES): CC(C)CCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: UIDCWOMTDGDPAX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.43, ALogP 2.86, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): CC(=O)/C=C1\SC=C(c2ccc(Br)cc2)N1c1ccccc1
InChIKey: NXWHLBUYBDDPIU-WQRHYEAKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.29, ALogP 5.43, HBA 3, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: AORNWTDJNWSOTC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18180 nM (pChEMBL 4.739999771118164)
Descriptors: MW 552.7, ALogP 5.18, HBA 6, HBD 0, PSA 73.82, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1
InChIKey: QYDCJXMNEWJMRO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.51, ALogP 3.72, HBA 6, HBD 1, PSA 95.79, QED 0.47
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1cccc(C(C)=O)c1
InChIKey: COOPVXXBARZITK-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 298.34, ALogP 3.93, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc2nc3ccccc3nc12
InChIKey: AVEYIPXODFBJMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.37, ALogP 3.81, HBA 5, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1Br
InChIKey: PRTVZBSXVPCHNJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 24410 nM (pChEMBL 4.610000133514404)
Descriptors: MW 404.33, ALogP 4.18, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(S)NC(NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl
InChIKey: PLTHSMADOFBPON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 551.84, ALogP 4.18, HBA 7, HBD 3, PSA 124.32, QED 0.08
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCCCCc1ccccc1
InChIKey: MPMMFFTWGMJFSQ-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 352.26, ALogP 4.51, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(O)c1ccc2nc3c(nc2c1)-c1ccccc1C3=O
InChIKey: SBMPOUOCMITYEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): CCc1nc(S)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIKey: IFKFPGMKZWAKND-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 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 62.98, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: WBZMDFUWSGUNDY-XSFVSMFZSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13665.23 nM (pChEMBL 4.863999843597412)
Descriptors: MW 360.41, ALogP 4.31, HBA 3, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: VYLAZODFNCTAOZ-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 280.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: RJLAPSOVENGNIF-CJLVFECKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 4.1, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1
InChIKey: JWIWASBOBFIAPX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIKey: YZKYVGFCFQWCDA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 27799 nM (pChEMBL 4.559999942779541)
Descriptors: MW 473.53, ALogP 2.74, HBA 9, HBD 0, PSA 91.36, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2
InChIKey: QBSSNIZJAVVWPO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.53, ALogP 5.09, HBA 6, HBD 0, PSA 68.98, QED 0.41
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: DIBJHQYMNIPBOP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 2, PSA 76.6, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1
InChIKey: DCBMPWOHVUQSQT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.51, ALogP 3.64, HBA 5, HBD 1, PSA 96.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c(Br)c2)cc1Br
InChIKey: MFPLDJKNBZRCBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.07, ALogP 4.46, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)C5CCCCC5)C4)nc32)c1
InChIKey: BPELOIYCNAWXDY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.57, ALogP 3.88, HBA 7, HBD 1, PSA 97.03, QED 0.65
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: WFDWCXUCHPFPAX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.38, ALogP 3.25, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIKey: GUUPVMQMWBAVRD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 3.24, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XKMWYIMATZNWHS-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32
InChIKey: KHRFTABMPUFAOC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 463.54, ALogP 4.6, HBA 5, HBD 2, PSA 99.58, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JZUWMWNDAZWNFZ-HNNXBMFYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.48, ALogP 3.15, HBA 5, HBD 3, PSA 113.18, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1
InChIKey: JDAKJOKHVHDECZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21
InChIKey: YVQOVDQHEODGTH-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 324.38, ALogP 3.31, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2c[nH]nc21
InChIKey: JIWOOKVVUNWVMP-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 268.27, ALogP 2.81, HBA 4, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2
InChIKey: FRLVTHSQQRTALA-LZCXECNNSA-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 481.02, ALogP 6.28, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccccc3C)c(C)cc21
InChIKey: WCRQIQPTWOLLQK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.48, ALogP 3.26, HBA 5, HBD 1, PSA 73.1, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(Cl)cc1
InChIKey: NKCBAGNSBDJKEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.26, ALogP 4.38, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)o1
InChIKey: VIEBTCUOVVPUNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.23, ALogP 5.01, HBA 5, HBD 1, PSA 81.16, QED 0.51