lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N(C(C)=O)N1C
InChIKey: RLGNUIFXUXOZOH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.85, ALogP 3.19, HBA 7, HBD 0, PSA 74.68, QED 0.77
Compound (SMILES): c1coc(-c2nc3nc4ccccc4n3nc2-c2ccco2)c1
InChIKey: ZNQLTYAOIDPWDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.29, ALogP 3.8, HBA 6, HBD 0, PSA 69.36, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2oc1=O
InChIKey: DUDOVKSOMFTHKL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 3.25, HBA 3, HBD 2, PSA 75.1, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1.Cl
InChIKey: LMZRBKOHMGYJIU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.26, HBA 4, HBD 1, PSA 37.63, QED 0.94
Compound (SMILES): CCCCSc1cnn(-c2ccccc2)c(=O)c1SCCCC
InChIKey: RONZICBXBMHZOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.54, ALogP 5.02, HBA 5, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)c1
InChIKey: LYXOEGSDTZRGIQ-CPNJWEJPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.4, ALogP 4.76, HBA 4, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): c1ccc(Nc2ccc3ccccc3c2)cc1
InChIKey: KEQFTVQCIQJIQW-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 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C(c1ccc(-n2cccn2)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
InChIKey: BAUGDGUVSQCDLL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.49, ALogP 4.54, HBA 4, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(O)n3)n2)cc1
InChIKey: LYLKMVSVLKPUGS-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 407.46, ALogP 3.78, HBA 9, HBD 2, PSA 120.18, QED 0.36
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)NC(C)c2ccccc2)cs1
InChIKey: CSYZIXIRNFIWDE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.51, ALogP 3.98, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)c1
InChIKey: OWBRRFMDVKSJDK-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 334.42, ALogP 3.41, HBA 5, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): CC1CC1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1
InChIKey: VYNCMUCZHHZJLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.5, ALogP 5.19, HBA 5, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCOC(=O)CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1
InChIKey: HOPXONNTBRCWEL-BOPFTXTBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.13, HBA 7, HBD 0, PSA 81.09, QED 0.55
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: XGJPZBMQSMYLCB-WEVVVXLNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: IPDMNQJPEUBOSL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.01, ALogP 4.9, HBA 7, HBD 1, PSA 73.97, QED 0.36
Compound (SMILES): O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BVCQNERUSOKMJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.54, ALogP 5.41, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): COc1ccc(OC)c(N2Cc3ccccc3C2)c1
InChIKey: ZNNJMKQZLZFVMF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 255.32, ALogP 3.22, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: XNEOKQUWPKJAPM-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 329.36, ALogP 4.07, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: LLFHWIHAEIHHDA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.5, ALogP 3.99, HBA 4, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1
InChIKey: BYXAYZLZNZLKQM-GHXNOFRVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.34, ALogP 3.99, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): COc1ccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)cc1OC
InChIKey: FCQVPKFNXGKEGV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.48, ALogP 3.45, HBA 7, HBD 0, PSA 73.51, QED 0.61
Compound (SMILES): Fc1ccccc1N1CCN(C(c2ccccn2)c2nnnn2C2CCCCC2)CC1
InChIKey: NSCCSAZYDWRBMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 3.62, HBA 7, HBD 0, PSA 62.97, QED 0.63
Compound (SMILES): CC1=C/C(=C\C=C(C#N)C#N)N(C)c2ccccc21
InChIKey: VIAUQUMBQHPXAE-RIYZIHGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.3, ALogP 3.4, HBA 3, HBD 0, PSA 50.82, QED 0.71
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(NCc1ccccc1)C(Cl)(Cl)Cl
InChIKey: BLHFSXGYKXYAMG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.71, ALogP 3.31, HBA 7, HBD 2, PSA 111.32, QED 0.28
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCc1ccco1
InChIKey: JHMWJZLKRVGEBE-UDWIEESQSA-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 458.46, ALogP 5.09, HBA 4, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): c1ccc2c3c(ccc2c1)OCC1CONC31
InChIKey: QAXKEZGOMLRGLA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.26, ALogP 2.42, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: WIKRPLAXPCIVND-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.04, ALogP 4.22, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Nc1c2c(=O)oc(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: WFCWTIXSLGAZTA-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 303.32, ALogP 3.23, HBA 5, HBD 1, PSA 74.05, QED 0.62
Compound (SMILES): CCCc1nc2oc3c(NCCOCCO)ncnc3c2c2c1COC(C)(C)C2
InChIKey: PFDYEVNJCLKRSS-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 400.48, ALogP 3, HBA 8, HBD 2, PSA 102.53, QED 0.56
Compound (SMILES): O=C(COC(=O)COc1ccc(Nc2ccccc2)cc1)NCc1ccco1
InChIKey: IJTXTUYQRHKQDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.4, ALogP 3.26, HBA 6, HBD 2, PSA 89.8, QED 0.55
Compound (SMILES): CCN1CCc2nc(NC(=O)c3ccccc3)sc2C1
InChIKey: WFLUQAWXQYCYCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.39, ALogP 2.77, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c(O)c2c1
InChIKey: XOBWZJIGUFNETA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 516.6, ALogP 2.75, HBA 7, HBD 2, PSA 112.07, QED 0.42
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNC(=O)COc3ccccc3)nc12
InChIKey: YYHGQVHIKAIDIT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.42, ALogP 3.02, HBA 5, HBD 2, PSA 87.04, QED 0.63
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)c(Cl)c1)c1ccccc1Br
InChIKey: BRCRWFBQMITWJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.68, ALogP 4.28, HBA 2, HBD 3, PSA 53.49, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: PZHLOUOCQPUNQV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.44, ALogP 2.12, HBA 7, HBD 1, PSA 85.17, QED 0.73
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: QQGMIWQZPMKFNW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 4.67, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): Cc1ccc(C)c(OCCCN2CCCC2)c1.O=C(O)C(=O)O
InChIKey: NTBVOLUCMGDZNK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.35, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: LWULNDYIOUAVLV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.29, ALogP 2.74, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): C(=C/c1nc(N2CCCCCC2)c2ccccc2n1)\c1ccccc1
InChIKey: HUFJNHJDTBXYIW-CCEZHUSRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.45, ALogP 5.18, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CC(C)C)o1
InChIKey: SENSWESYERGKEI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 372.45, ALogP 3.72, HBA 7, HBD 0, PSA 74.33, QED 0.37
Compound (SMILES): Cc1ccc(SCCC(=O)OCn2nnc3ccccc3c2=O)cc1
InChIKey: FONFMXOYNZNIEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 2.78, HBA 7, HBD 0, PSA 74.08, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)CC1
InChIKey: OQHUHJWGBJNPIE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.62, ALogP 3.03, HBA 8, HBD 0, PSA 76.9, QED 0.37
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1
InChIKey: ZFVOTUARAQTNBB-JCMHNJIXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.49, ALogP 4.42, HBA 6, HBD 0, PSA 82.03, QED 0.34
Compound (SMILES): COc1cccc(C(=O)SC2=NCCS2)c1
InChIKey: HOOLCCAUAXCYCX-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 253.35, ALogP 2.67, HBA 5, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): COc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIKey: WEVNGTVNNVVTSN-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 322.41, ALogP 3.38, HBA 4, HBD 1, PSA 52.02, QED 0.59
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: KQFQDPQDZXEMJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.46, ALogP 3.95, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2ccc3c(Br)ccc(O)c3n2)cc1
InChIKey: LKRMLNROZZWFOM-GORDUTHDSA-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 356.22, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: VKOPAGOCGKPVBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 2.79, HBA 7, HBD 1, PSA 91.12, QED 0.41
Compound (SMILES): Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1
InChIKey: CIIRWQCSSFLTFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.44, ALogP 3.19, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NCCOC)ccc12
InChIKey: FQJUJJRSXKYOCP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.53, ALogP 0.8, HBA 8, HBD 2, PSA 141.01, QED 0.25
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1
InChIKey: ZKFWXUMLUJQELU-QINSGFPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VZGSUYWNKVKWOY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.49, ALogP 2.08, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(Br)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: GZXVFNNSIHDUDB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 569.28, ALogP 5.38, HBA 7, HBD 2, PSA 107.4, QED 0.18
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: QZHNYGXJQPMAEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 3.71, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): COc1ccc(C2CC(=O)c3sc(NC(C)=O)nc3C2)cc1
InChIKey: HTNFNYKRUKYNPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.38, ALogP 3.02, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c1
InChIKey: LYKLHMXUKPRJOA-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 389.84, ALogP 5.21, HBA 4, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): COc1cc(OC)c(C2C3=C(O)CCCC3=Nc3nc4ccccc4n32)cc1OC
InChIKey: JOPSMJSTROOUEO-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 405.45, ALogP 4.73, HBA 7, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): COc1cc(C(=O)OC2CCCCC2=O)cc(OC)c1C
InChIKey: AVNKRWCCAXOMTG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.33, ALogP 2.68, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CCOc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: NNOCSHHVOSQQFI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.41, ALogP 3.71, HBA 4, HBD 2, PSA 52.08, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: VTCUAJNKKBKMFZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: XUBYUMCLTCTDQI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.53, ALogP 3.4, HBA 7, HBD 1, PSA 105.4, QED 0.58
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1
InChIKey: BBDUPHZCNIOKDQ-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 418.91, ALogP 3.39, HBA 7, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIKey: ULCBNBSCTBMEBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.57, ALogP 5.02, HBA 7, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): Clc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: UDRANKHJMVADNF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 327.8, ALogP 3.49, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12
InChIKey: YORDSWSHXGPFLC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 276.3, ALogP 2.3, HBA 4, HBD 0, PSA 43.48, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)ccc1O
InChIKey: YFNHBEVOMUJLGS-UNOMPAQXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.47, ALogP 3.97, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=C(NCC1CCCO1)NC1CCCCC1
InChIKey: RYUZWZOTJULRNS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.32, ALogP 1.8, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccccc2)nc1-c1ccccc1
InChIKey: VNGPFKQOTPZXFR-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 362.41, ALogP 3.45, HBA 6, HBD 2, PSA 98.9, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O
InChIKey: ZGPKQJAKEQZFLZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7782.71 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.27, ALogP 3.06, HBA 5, HBD 2, PSA 84.63, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1
InChIKey: ARFHVPIUSIFBRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.3, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: RAHBQBFGEFXJNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.29, ALogP 3.45, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1
InChIKey: YJPPZSPGXZPSLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.38, ALogP 3.81, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2cc3ccccc3cc21
InChIKey: JBKWIIRGZGWOGD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.29, ALogP 3.99, HBA 3, HBD 0, PSA 30.96, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1OC
InChIKey: OJIGEZWVEYPXQF-SOFGYWHQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.37, ALogP 0.26, HBA 8, HBD 2, PSA 103.59, QED 0.57
Compound (SMILES): O=C1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c2ccccc2N1
InChIKey: LKJQMIWTKPNIIA-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 490.97, ALogP 4.18, HBA 6, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)nc(S)n3c5ccccc5nc43)CC2)cc1
InChIKey: MHNCNEAYEIKRDF-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 469.57, ALogP 4.3, HBA 7, HBD 1, PSA 62.97, QED 0.32
Compound (SMILES): CCCCOc1ccc(CN2CCCCC2)cc1
InChIKey: IROCMWDUEJFAFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 247.38, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1
InChIKey: ZXINYZPLAYFISD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.95, ALogP 3.5, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: BOMRBRJPSOMQBF-FWAMYBDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.4, ALogP 3.4, HBA 5, HBD 3, PSA 96.98, QED 0.56
Compound (SMILES): O=C(CCl)NCCCCCCCCCNC(=O)CCl
InChIKey: SFEJUGKRMOOXTK-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 311.25, ALogP 2.43, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: VYIWANOSOOBZRG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.49, ALogP 3.1, HBA 7, HBD 1, PSA 106.8, QED 0.78
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl
InChIKey: XUUFIOHTEHAJQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 2581 nM (pChEMBL 5.590000152587891)
Descriptors: MW 333.56, ALogP 3.02, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1
InChIKey: PFDZYDDTOQUDIQ-GQCTYLIASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.24, ALogP 3.26, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: WKXIDLGUGVAHTO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 0.85, HBA 7, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: RVULDOSZJYLBSA-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 343.43, ALogP 3.89, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccs2)CCc2ccccc21
InChIKey: YQJIGFWRZFDEDU-ZRDIBKRKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.33, ALogP 3.96, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): Cl.Clc1cccc(Cl)c1CNC1CCCC1
InChIKey: ZGZLGEAPPWNSMY-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.16, ALogP 4.03, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Cc1ccccc1OCCCSc1nc2ccccc2[nH]1
InChIKey: QTFIJMSMSXCMSF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.41, ALogP 4.43, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): COc1ccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc1.Cl
InChIKey: AXAVFTVOILEJPR-UHFFFAOYSA-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 = 3608.37 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.48, ALogP 3.42, HBA 6, HBD 2, PSA 72.4, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1
InChIKey: WQFLBJYQVFSPSG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.59, ALogP 3.21, HBA 7, HBD 1, PSA 114.63, QED 0.53
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: DSNMHEXDYAACPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.46, ALogP 4.08, HBA 7, HBD 2, PSA 108.2, QED 0.42