lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: XZAOMSOMLHFVOH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.3, ALogP 1.98, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: QICAHGAQWKVDFT-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 377.4, ALogP 1.98, HBA 7, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(S)n21
InChIKey: ZMLCRHOHOXICIB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.32, ALogP 2.53, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1cccc(Nc2nnc(S)s2)c1
InChIKey: ONDKHRAMZDCFFC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 239.32, ALogP 2.58, HBA 6, HBD 2, PSA 47.04, QED 0.81
Compound (SMILES): COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F
InChIKey: JBWDHCGTOVLRIE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.42, ALogP 3.76, HBA 5, HBD 1, PSA 71.63, QED 0.66
Compound (SMILES): CN(CCC#N)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: DCVWMSUSXZXKIR-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 368.49, ALogP 3.82, HBA 6, HBD 0, PSA 69.88, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1
InChIKey: UKBGNIASULYWLD-FOCLMDBBSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 399.3, ALogP 3.93, HBA 4, HBD 1, PSA 74.28, QED 0.59
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: YHEGOWAWRJPXJC-INIZCTEOSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1
InChIKey: MMBGMSZGMHEOIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.88, ALogP 4, HBA 6, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: OTAUBGBJDCIQBO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.01, ALogP 4.3, HBA 5, HBD 2, PSA 90.65, QED 0.4
Compound (SMILES): Cn1c(N=Nc2ccccc2)nc2ccccc21
InChIKey: INKMRFJWZYZHIL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 236.28, ALogP 3.99, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: VCGLWHOZWVVEMQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.54, ALogP 3.32, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1cccs1
InChIKey: PGMYLDPZRWWFCZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: FIUNXRLMZHVJPJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.66, ALogP 2.58, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): Cc1cccc(-n2c(O)nc3c(C(N)=O)nc(-c4ccccc4Cl)nc32)c1
InChIKey: VHMKHPSWWIOTKE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.81, ALogP 3.25, HBA 6, HBD 2, PSA 106.92, QED 0.57
Compound (SMILES): CCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NSNDRLGIYQTBNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.38, ALogP 3.47, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1
InChIKey: BVZSPCSHPWPXPV-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 15070 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.42, ALogP 4.62, HBA 6, HBD 3, PSA 116.28, QED 0.41
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(Cl)c1
InChIKey: KERYBVXPXPANOI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIKey: GIHHSIWXIBJGDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.43, ALogP 4.12, HBA 6, HBD 0, PSA 39.42, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1O
InChIKey: BWCLPNGLALERQB-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: QMHJMPXIEJHINY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.42, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.65
Compound (SMILES): O=c1c(Cl)c(NCCCO)cnn1-c1nc2ccccc2[nH]1
InChIKey: ZSWZCUMPNINDEZ-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 319.75, ALogP 1.56, HBA 6, HBD 3, PSA 95.83, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=COCCO1
InChIKey: ZNGPOOQENQJNDX-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 262.29, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: MRJPNJSUWJVJEX-UVTDQMKNSA-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 406.46, ALogP 4.77, HBA 6, HBD 2, PSA 84.44, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21
InChIKey: LSGCURXUUXADFZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.86, ALogP 3.18, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
InChIKey: HAPFPNSMGAADOQ-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 358.31, ALogP 1.7, HBA 9, HBD 0, PSA 113.65, QED 0.65
Compound (SMILES): O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIKey: FCYBOLGARAQDRF-UHFFFAOYSA-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 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 420.83, ALogP 4.61, HBA 4, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OCC
InChIKey: RGEGCNAFEBALIM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  19590 nM (pChEMBL 4.708000183105469)
Descriptors: MW 435.36, ALogP 4.7, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JHPNYXCQMQMKGU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 336.46, ALogP 4.04, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(O)C1CSC(c2ccco2)N1
InChIKey: VYGBVPOHBURDGB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 199.23, ALogP 1.07, HBA 4, HBD 2, PSA 62.47, QED 0.75
Compound (SMILES): Cc1ccccc1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: SCYIDUQOZZGSIB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.33, ALogP 2.18, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1
InChIKey: YARXQDMQMCNVMB-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C
InChIKey: NONUKFOJUHFZAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.54, ALogP 4.45, HBA 5, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1
InChIKey: BRRCHWQDGDENCF-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 298.39, ALogP 2.47, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)nn12
InChIKey: VUXAVTYNBSRLAE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.53, ALogP 5.55, HBA 4, HBD 0, PSA 50.5, QED 0.35
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)c1
InChIKey: LBGCQVXSEQJDOV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.51, ALogP 4.14, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1
InChIKey: NPPGCKAKGQTIMX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.9, HBA 6, HBD 0, PSA 69.71, QED 0.8
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1C
InChIKey: LTZBWRICPWOFSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: AZSPGBSZEXCRDJ-INCRNZDESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.36, ALogP 4.17, HBA 5, HBD 0, PSA 88.95, QED 0.47
Compound (SMILES): c1cc(Nc2cccc3nccnc23)c2nccnc2c1
InChIKey: MKQHDMUULHTBSD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.3, ALogP 3.32, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: ULCSNUROIAXSPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1
InChIKey: CVQOAPHKFXRXIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 1.72, HBA 4, HBD 3, PSA 93.03, QED 0.44
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1
InChIKey: WAJHSSMCJJXXER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 278.31, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O
InChIKey: CZBXCNIZJYDXHG-SOFGYWHQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: KXUCLYHTALQXGI-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 287.32, ALogP 3.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cc2n(c1)CCn1c(C)ccc1-2
InChIKey: QLIHBRGJBGRMPH-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 186.26, ALogP 2.59, HBA 2, HBD 0, PSA 9.86, QED 0.6
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: FHVWFSSNSXOXNC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.51, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C
InChIKey: STAYIHPHUMKIAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.6, ALogP 4.57, HBA 10, HBD 1, PSA 112.14, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: LYCSQYGDKXPKPY-AWEZNQCLSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2546.32 nM (pChEMBL 5.590000152587891)
Descriptors: MW 487.56, ALogP 3.15, HBA 7, HBD 4, PSA 151.51, QED 0.44
Compound (SMILES): COc1cc(Sc2ccc(C)cc2)c(OC)cc1N.Cl
InChIKey: PNHMLWOAHKYTNQ-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 275.37, ALogP 3.75, HBA 4, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CCc1c(C)nc(SCC(=O)c2cccs2)c(C#N)c1C
InChIKey: CGPWPWUTUZQROJ-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 316.45, ALogP 4.17, HBA 5, HBD 0, PSA 53.75, QED 0.61
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C
InChIKey: VRWVKFSWFHWUIV-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 445.36, ALogP 4.94, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: PHGYBCZBJXLDND-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.44, ALogP 4.61, HBA 5, HBD 2, PSA 80.3, QED 0.39
Compound (SMILES): CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: GKZXTQKXPBQGQS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.57, ALogP 4.13, HBA 9, HBD 2, PSA 93.3, QED 0.24
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21
InChIKey: FYTGONPMHCFUDL-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 371.85, ALogP 4.48, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Fc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: POLPVUKHHMPOEY-YFHOEESVSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 4.98, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: AUAFVGXISBLFSK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.33, ALogP 3.03, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): Cl.Oc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1O
InChIKey: UBJSGMXYKDIPSE-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  66180 nM (pChEMBL 4.178999900817871)
Descriptors: MW 334.4, ALogP 5.12, HBA 5, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIKey: NEEBMKDOWDJSIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.44, ALogP 5.02, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): COc1ccc(OCC(O)CNc2ccc(Br)cc2)cc1
InChIKey: XWQIXJKJALVGEG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.23, ALogP 3.31, HBA 4, HBD 2, PSA 50.72, QED 0.8
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: AHHKXDMBYGANLC-NXVVXOECSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.47, ALogP 2.2, HBA 7, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1Nc1ccccc1
InChIKey: WPEIBXMRVIDMLJ-RAXLEYEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.41, ALogP 3.31, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COC(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIKey: CLPZQGXGPKJOMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.71, ALogP 3.04, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Nc1nc(-c2sc3nc4c(cc3c2N)CCCC4)nc(N2CCOCC2)n1
InChIKey: BONGLMPHHVQSIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 2.03, HBA 9, HBD 2, PSA 116.07, QED 0.69
Compound (SMILES): CN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccccc21.[I-]
InChIKey: IOEHCJUIQJJNHF-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: JJIZGFRMYDAVKA-YRNVUSSQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.33, ALogP 3.8, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccn1
InChIKey: XWDWGHIUUHWGCH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 2.34, HBA 6, HBD 1, PSA 63.15, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: BMQFHNRBXLDKPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.7, ALogP 4.49, HBA 4, HBD 2, PSA 93.5, QED 0.61
Compound (SMILES): COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIKey: CKUQSDRZKMUIRQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 440.5, ALogP 2.64, HBA 6, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: RWKGLAAFPMCMRK-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 435.44, ALogP 5.03, HBA 6, HBD 1, PSA 101.17, QED 0.42
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: YQNOQZALLOQMPY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: ASPBUUVBTWTTAK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.43, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1
InChIKey: ZRZHUTCJVMOEDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): O=C1C2=C(N=C(S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: DDYQKZUSGWNVSC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.85, ALogP 6.12, HBA 4, HBD 3, PSA 56.73, QED 0.37
Compound (SMILES): CN1C(=O)/C(=C\C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-KZZDLZNXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIKey: XRDOQFVKEXQRKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.57, ALogP 3.91, HBA 6, HBD 1, PSA 95.33, QED 0.44
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: AWMXVXSTGPACIP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 251.33, ALogP 2.63, HBA 4, HBD 1, PSA 36.75, QED 0.88
Compound (SMILES): COc1ccccc1Cn1c(=O)c2ccccc2n2c(Sc3ncnc4sccc34)nnc12
InChIKey: QQSHOLGUYIMNHQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.56, ALogP 4.26, HBA 10, HBD 0, PSA 87.2, QED 0.35
Compound (SMILES): O=C(O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1
InChIKey: WWEXRVIEQKEYJM-AATRIKPKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 251.2, ALogP 0.68, HBA 5, HBD 3, PSA 121.57, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc2ccccn2c1=O
InChIKey: XWHKHNXFNKFALO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIKey: CFHXXCRMMPDTPB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.43, ALogP 5.16, HBA 3, HBD 1, PSA 52.89, QED 0.72
Compound (SMILES): Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: UWWVDKDYFBDCFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.49, ALogP 4.22, HBA 6, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1
InChIKey: DHKDSAZMDDILMH-BOPFTXTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 382.44, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.74
Compound (SMILES): Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: OTMSGGRGWSIHPW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.26, ALogP 3.11, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)OCn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: FLFFUOCCWRXKSU-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 313.14, ALogP 2.67, HBA 5, HBD 0, PSA 61.19, QED 0.82
Compound (SMILES): Nc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1Cl
InChIKey: MBSXRVKTJQALIC-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 304.76, ALogP 3.9, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1
InChIKey: OHYJLYCWDGWWRW-VBKFSLOCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 69.27, QED 0.63
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1
InChIKey: SKAVCAKFTFEDJA-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 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccccc2O)SC(=S)N1Cc1cccnc1
InChIKey: RHMTUKRMXLQTHZ-ZSOIEALJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.42, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2.[Br-]
InChIKey: CQAITKVHYQUAKI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 1, PSA 41.4, QED 0.57
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3C)c2C)CC1C
InChIKey: PZUFJJVCCIFCJD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.41, ALogP 2.83, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIKey: JSGKIBVGYPSLMH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6717 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.42, ALogP 3.45, HBA 5, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccccc12
InChIKey: TYDFMELDUQFLME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 291.31, ALogP 3.87, HBA 3, HBD 2, PSA 70.92, QED 0.59