lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnnc1SCC(=O)c1ccco1
InChIKey: KHUHQNPKJAKBBJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.25, ALogP 0.78, HBA 7, HBD 0, PSA 73.81, QED 0.56
Compound (SMILES): CC1CCN(C(NC(=O)c2ccco2)C(=O)c2ccccc2)CC1
InChIKey: IXZOSCCZVDCTBC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 2.95, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2
InChIKey: PVLMKMZYGGZVOD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.31, HBA 6, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: ZXGXORYJQYRNBD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.87, ALogP 3.86, HBA 5, HBD 3, PSA 127.59, QED 0.37
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LLKMXLYZACOMIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.47, ALogP 3.37, HBA 7, HBD 0, PSA 75.35, QED 0.5
Compound (SMILES): CSS(=O)(=O)c1cccc2cccnc12
InChIKey: NOPRXUBTQBLVCQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.32, ALogP 2.29, HBA 4, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIKey: AGGOEUXJJSZAQC-JLHYYAGUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.49, ALogP 3.23, HBA 7, HBD 2, PSA 129.2, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIKey: USVOWHZUYRCNTO-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 429.45, ALogP 1.03, HBA 7, HBD 1, PSA 127.08, QED 0.57
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)c(C(C)C)cc1Cl
InChIKey: OBXAUHMLECOULQ-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 311.81, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)C4CCCCC4)ccc1c23
InChIKey: DAEWAKHRKCQMAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 4.34, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3F)c(S)n2)cc1
InChIKey: BAPPGMNQDCOZOQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.33, ALogP 3.88, HBA 5, HBD 1, PSA 60.96, QED 0.45
Compound (SMILES): COc1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1OC
InChIKey: SQBSNZQJHFYNTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.34, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)NC1CCCCC1
InChIKey: WZXZSZULELYURT-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. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.51, ALogP 2.83, HBA 5, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CCC(C)NC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: LFXKJTSDOVDJQL-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 391.47, ALogP 2.18, HBA 6, HBD 2, PSA 102.42, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: NXHAKJCIFMREIJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.88, ALogP 3.97, HBA 4, HBD 2, PSA 88.41, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: BEOZAXAVDAIVNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.47, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccccc1Cl
InChIKey: DKSLKSIRFKMMLM-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 306.79, ALogP 4.5, HBA 3, HBD 0, PSA 27.69, QED 0.7
Compound (SMILES): CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WPDMFZCUBMKEQO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.85, ALogP 3.1, HBA 6, HBD 2, PSA 98.95, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1
InChIKey: XTLOXKVTOAEXHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.47, ALogP 3.31, HBA 5, HBD 1, PSA 99.5, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCc1ccccc1
InChIKey: UGUJZAWHOMKOAE-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 365.44, ALogP 3.11, HBA 7, HBD 1, PSA 81.93, QED 0.65
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: ZCRXQKLDJOQCIH-DYTRJAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.01, ALogP 5.43, HBA 8, HBD 2, PSA 107.6, QED 0.38
Compound (SMILES): COc1cc(CNCc2cccs2)cc(Br)c1OC.Cl
InChIKey: JTBHYFWMLUTUKU-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.26, ALogP 3.82, HBA 4, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(C(C)(C)C)cs1
InChIKey: IYYWVEYNNZCCFO-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 356.5, ALogP 3.26, HBA 6, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): N#CC(Sc1ccccn1)c1ccc(Cl)cc1
InChIKey: KZPLSHJNCOXKFV-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 260.75, ALogP 4.09, HBA 3, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): Cc1ccn2cc(CSc3ccccc3)nc2c1
InChIKey: NYQUAHXFIISQCN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2nc(N3CCOCC3)sc12
InChIKey: ZCWRPMMUBHJOGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.41, ALogP 4.28, HBA 6, HBD 0, PSA 38.25, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c(OC)c1
InChIKey: GMNWIYWNORVYNL-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.42, ALogP 4.33, HBA 4, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1
InChIKey: DUAUOJQXHWAIOC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.15, ALogP 1.91, HBA 5, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): O=C(/C=C/Nc1ccc(Oc2ccccc2Cl)cc1)c1ccco1
InChIKey: NJHQTYOAJCZSOQ-VAWYXSNFSA-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 339.78, ALogP 5.53, HBA 4, HBD 1, PSA 51.47, QED 0.47
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: SILGCWFGGHVVDK-RMKNXTFCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.5, ALogP 3.13, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
InChIKey: AQNQKVLAOFOLOO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 381.59, ALogP 5.39, HBA 2, HBD 2, PSA 27.63, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2)no1
InChIKey: CVDHQYKCNQTJJO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.66, ALogP 2.89, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OC(C)C)c1
InChIKey: CHSZSBKIAWWNAY-UYRXBGFRSA-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 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.54
Compound (SMILES): O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIKey: PSXXXXJVQGEXEJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 442.49, ALogP 3.75, HBA 6, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): COc1cccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)c1
InChIKey: PLVFDXJRAHWQPA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.38, ALogP 3.65, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: PEBDBQDNUJQDRQ-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 448.5, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(C)c2ccccc2)C(C)C)c1
InChIKey: PYEKAIRCTGCVQW-XLDIYJRPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.51, ALogP 2.88, HBA 6, HBD 2, PSA 102.96, QED 0.55
Compound (SMILES): N#Cc1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIKey: BEAKIQPRTWAVNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 2.54, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(C)C2
InChIKey: KUQYNIRNZLZCOE-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 336.44, ALogP 2.88, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3nnc(O)c4ccccc34)c2C)cc1
InChIKey: SJOLKSKMRKOBFY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.48, ALogP 3.72, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: UCACHBAJFAYBMO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.49, ALogP 3.14, HBA 5, HBD 0, PSA 76.82, QED 0.72
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1
InChIKey: CXNSVSMYHQZWIC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.33, ALogP 3.14, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CC1CCCN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIKey: FTXZWDRPFNMMCL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.47, ALogP 3.1, HBA 4, HBD 1, PSA 58.1, QED 0.87
Compound (SMILES): Oc1nc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12
InChIKey: KOIQGFISWVBJSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.52, ALogP 4.79, HBA 8, HBD 1, PSA 85.95, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccccc3n2)cc1
InChIKey: NVCGFYHQUFDVMO-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(C)c1ccc(-n2c(-c3ccccc3)c[n+]3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: DNJNICYNAILVBA-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.5, ALogP 5.64, HBA 1, HBD 0, PSA 8.81, QED 0.42
Compound (SMILES): CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: UFJRPPBCKJRQNL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.44, ALogP 1.7, HBA 8, HBD 1, PSA 83.08, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1
InChIKey: WBOLWSACURXERW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.65, ALogP 3.28, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: QGACSGJJKIFZRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 2.73, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccccc4)n3)cc2c1
InChIKey: BRKAIFLXINCNLS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: IIPNSHZZNSMJKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.34, ALogP 1.54, HBA 7, HBD 1, PSA 85.3, QED 0.84
Compound (SMILES): CC1(C(O)(C#CCN2CCCCC2)c2ccccc2)CCCC1.Cl
InChIKey: AKMUYFSLMJHBAZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.47, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)CCC3=O)c(C)c2)ccc1N1C(=O)CCC1=O
InChIKey: MQRIPZITTAEDJH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.41, ALogP 3.28, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: XGDMLNDBMIJPEP-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 303.45, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIKey: IRTJXHXBIVCVHY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.22, ALogP 0.85, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCCCCC3)ccc12
InChIKey: VKNFMDDKQVSJBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 2.41, HBA 4, HBD 0, PSA 51.54, QED 0.87
Compound (SMILES): COc1cc(/C=C/C2=CC(C)(C)NC(S)=N2)cc(OC)c1OC
InChIKey: IXVUETSHTXEILF-VOTSOKGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.44, ALogP 3.28, HBA 5, HBD 2, PSA 52.08, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2nc3ccccc3nc2c1
InChIKey: WWKXQHLLOBUTGE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CC(C)CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: UCRUPDLBRNQIHP-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 229.68, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WPRVJSRPCSZZTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.34, ALogP 5.17, HBA 7, HBD 1, PSA 99.25, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IJLIPMGRRGNQNI-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 = 18384 nM (pChEMBL 4.739999771118164)
Descriptors: MW 297.44, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN=C1SCc1cccnc1
InChIKey: NGFRUHYVSLRBAE-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 315.37, ALogP 2.97, HBA 4, HBD 0, PSA 45.56, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2cnn3c(O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl
InChIKey: QPSIJSJFRVOWKX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 501.97, ALogP 4.46, HBA 8, HBD 2, PSA 118.29, QED 0.54
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCCc2ccccc21
InChIKey: PLCNVGWZQKAXCX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.49, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC
InChIKey: AODUZDZHSHRLCW-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 355.44, ALogP 3.97, HBA 4, HBD 1, PSA 63.57, QED 0.84
Compound (SMILES): CC1CC(C)CN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)C1
InChIKey: CEGAPRIZWVWVHJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.57, ALogP 4.63, HBA 5, HBD 0, PSA 62.99, QED 0.52
Compound (SMILES): CN(C)N=Nc1ccc2[nH]cnc2c1
InChIKey: JIWVDIFFDXRHMX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 189.22, ALogP 2.12, HBA 3, HBD 1, PSA 56.64, QED 0.58
Compound (SMILES): N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2
InChIKey: YIHTVSKKZWXLSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 4.54, HBA 6, HBD 0, PSA 71.82, QED 0.47
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)n1
InChIKey: VZMKKWZJRDHCBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.44, ALogP 2.81, HBA 8, HBD 2, PSA 144.19, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccc(C2CCCCC2)cc1
InChIKey: RFAKEMQYHCBBIJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.43, ALogP 3.93, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CMIVNSUOASYQSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.8, ALogP 5.47, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(OC)n1
InChIKey: LNDRXVFMZLWFCX-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 24060 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.49, ALogP 3.71, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccc2ccccc12
InChIKey: VXBLTXQBBODIIF-YZSQISJMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.45, ALogP 5.04, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(F)cc2)CO1
InChIKey: KPPWSVICCUUWOM-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 439.51, ALogP 4.02, HBA 7, HBD 1, PSA 73.15, QED 0.52
Compound (SMILES): O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FLYPZWDELZKIOY-UHFFFAOYSA-O
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.36, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XYIVIMJCMQWMEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.39, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2C(C)CCCC2C)c1.Cl
InChIKey: VYKZOZVNWDQATR-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 291.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1
InChIKey: NOFOIYDLAWPDKD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 0, PSA 95.95, QED 0.52
Compound (SMILES): COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIKey: OMRYTUBAUUTFCZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.6, ALogP 4.32, HBA 9, HBD 1, PSA 109.33, QED 0.36
Compound (SMILES): c1nc(NCC2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: HOLVNBCAYHKGJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.42, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-VEUIHFRWSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: QHOMAMNYIIILEC-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 289.47, ALogP 3.15, HBA 3, HBD 2, PSA 27.3, QED 0.89
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[N+](C)(C)C
InChIKey: QYUXPWDVDMSTKR-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.32, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: OAALCQSTVVQHKX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 462.57, ALogP 2.7, HBA 7, HBD 3, PSA 132.72, QED 0.6
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: VXFUVNQOZVZETL-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.33, ALogP 2.39, HBA 5, HBD 2, PSA 90.28, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1)C(F)F
InChIKey: YNFOWUZUKARPPW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: LPIDPZNMVVBJHZ-NHCUHLMSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.86, ALogP 4.71, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): CCCCN1Cc2cc(C(=O)c3cc(OC)ccc3O)cnc2NC1=O
InChIKey: PSMKMYJHYGEXLX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.39, ALogP 3.17, HBA 5, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OC2C=CC(C#Cc3ccc(Br)cc3)OC2CO)cc1
InChIKey: DRYHNCFFKIYWPI-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.29, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2
InChIKey: PALXEUVWNGHGKV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.24, ALogP 4.61, HBA 4, HBD 1, PSA 41.93, QED 0.86