lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3C)CC2)c(C)c1
InChIKey: RTJDFEULLVVMTR-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 468.6, ALogP 2.41, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SC(C)C(=O)N32)ccc1OC(C)=O
InChIKey: RKLCHDKVXVPIBY-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 418.47, ALogP 2.83, HBA 8, HBD 0, PSA 94.5, QED 0.54
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N
InChIKey: WYRCROUQTLNMEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 520.04, ALogP 3.22, HBA 8, HBD 3, PSA 140.64, QED 0.42
Compound (SMILES): O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: TXACISHFEZVCGF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 500.98, ALogP 2.57, HBA 8, HBD 1, PSA 119.08, QED 0.41
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc21
InChIKey: UTADGGLIHPQPNU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.29, ALogP 1.35, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2)o1
InChIKey: YCRBGXFZEKYGKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.51, ALogP 4.6, HBA 6, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: PVHHKNYFQPGGSN-KRXBUXKQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.4, ALogP 3.48, HBA 8, HBD 1, PSA 111.15, QED 0.3
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC
InChIKey: CKIJNYULGRTUOS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 464.52, ALogP 2.7, HBA 9, HBD 2, PSA 102.06, QED 0.45
Compound (SMILES): CCCCN1CCc2nc(S)nc(O)c2C1
InChIKey: PFVFVDWQRIMZSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.34, ALogP 1.63, HBA 5, HBD 2, PSA 49.25, QED 0.62
Compound (SMILES): CCN(CC)c1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: KQGLFHXAVFFSFH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.4, ALogP 3.86, HBA 5, HBD 1, PSA 58.48, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1.O=C(O)C(=O)O
InChIKey: BZMSEJDBCMHGFB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.64, ALogP 3.96, HBA 5, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): NNC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccccc1
InChIKey: WBWDOOBDYREQEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 2.95, HBA 2, HBD 3, PSA 70.91, QED 0.39
Compound (SMILES): Cc1cc(N(C)C)cc(C)[n+]1[O-]
InChIKey: DTQNFXAUQKZMPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 166.22, ALogP 1, HBA 2, HBD 0, PSA 30.18, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1
InChIKey: CKNSYPMYJIIGLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.4, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccccc12
InChIKey: USYRQXDHKXGTCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1
InChIKey: BDAXFJGQSUONGZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.4, ALogP 3.97, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCCCc1nc2ccccc2c(N)c1CCC.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: OIWKCAYWWGIKFX-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  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 443.93
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ALRDNAJHXXHHEE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.66, ALogP 4.89, HBA 9, HBD 0, PSA 75.86, QED 0.33
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1
InChIKey: JAYBTYFNAXCBKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCc1csc(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1
InChIKey: GBTCGOQWGKTOJO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.52, ALogP 2.98, HBA 4, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(Cc4ccccc4)CC3)cc12
InChIKey: IEDHLQKLMLOOKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.64, ALogP 3.89, HBA 5, HBD 1, PSA 43.87, QED 0.59
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCc2ccccc2C1
InChIKey: NTUMBELBAQEIRB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.5, ALogP 4.18, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)Nc1cccc3ccccc13)OCCO2
InChIKey: BPCRKAHIPBGMHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 5.09, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1
InChIKey: URIMBPRWYMRQMN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.41, ALogP 3.24, HBA 4, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: URCWAYPWBTUUJV-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 340.4, ALogP 3.98, HBA 4, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIKey: JREVTXZNJDBREG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.44, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): N=C(NOC(=O)CCCc1ccccc1)c1ccccc1
InChIKey: ZEVOCZHOUHWUAT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.08, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N
InChIKey: IBZUZSMVGJBYIC-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 466.55, ALogP 4.55, HBA 8, HBD 1, PSA 100.33, QED 0.37
Compound (SMILES): CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C
InChIKey: ATPDYBBWPXJZRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.43, ALogP 2.27, HBA 9, HBD 1, PSA 99.88, QED 0.45
Compound (SMILES): CC(C)=CC1C=C(C)C(C)C2C(=O)NNC(=O)C12
InChIKey: AGFYVJCJRQPJIS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.56, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CSWZMGCSVJBOKX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.47, ALogP 1.78, HBA 7, HBD 2, PSA 111.43, QED 0.55
Compound (SMILES): CCn1ncc(N=C(S)NCCc2ccccc2)c1C(N)=O
InChIKey: FOGHUQXOINFYBB-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 317.42, ALogP 1.75, HBA 4, HBD 3, PSA 85.3, QED 0.43
Compound (SMILES): COc1ccc(OCc2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIKey: XBTSSWGMHQSDTR-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.61, ALogP 5.06, HBA 5, HBD 0, PSA 53.57, QED 0.34
Compound (SMILES): COc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1
InChIKey: PPWXNCJIJJTKCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.35, ALogP 2.48, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): COc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)cc1
InChIKey: SQFIEPRJZMJXRF-LZYBPNLTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.35, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.64
Compound (SMILES): CCN(CC)CC(=O)NN(Cc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: LLPFROOGKCXWJR-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 3.07, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CCC(=O)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: XWHDXIGYLVLAJI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 3.93, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIKey: LXCKHXDZIRIXHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 574.65, ALogP 5.32, HBA 6, HBD 2, PSA 109.86, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl
InChIKey: YRPXORNKBZLUBB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 271.71, ALogP 2.35, HBA 5, HBD 1, PSA 91.42, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Cn2ncsc2=N)cc1
InChIKey: QUTAZARUFNIFCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.3, ALogP 1.62, HBA 5, HBD 1, PSA 58.74, QED 0.82
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccn2C)CC1.O=C(O)C(=O)O
InChIKey: RHUUCDULERTGHS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.47, ALogP 2.37, HBA 6, HBD 0, PSA 39.1, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: GBRPEYDSQVXWKA-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 413.23, ALogP 4.01, HBA 6, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): Cn1c2ccc(F)cc2c2ncn(CCN3CCOCC3)c(=O)c21
InChIKey: CSTIRLFYRZEKCJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.36, ALogP 1.36, HBA 6, HBD 0, PSA 52.29, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1
InChIKey: JJUWCOGINQCIMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.64, ALogP 2.94, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): O=C(c1ccco1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: UDOGLCAAOCXLFQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 2.17, HBA 5, HBD 0, PSA 67.59, QED 0.86
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1
InChIKey: WVVGNNLEJYCHKD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.5, ALogP 3.61, HBA 5, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIKey: UYQKRHCRASFKLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.42, ALogP 2.71, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(N3CCOCC3)n2)cc1
InChIKey: ONNUGUUHIJYFMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 3.23, HBA 4, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C
InChIKey: XPAZDNGTFKILAU-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 311.36, ALogP 2.46, HBA 5, HBD 2, PSA 93.5, QED 0.51
Compound (SMILES): O=c1oc2ccccc2c(Cl)c1CN1CCCCC1
InChIKey: LMMGOENYJITZTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.75, ALogP 3.43, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1
InChIKey: GZZRTZVWEFMABN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.51, ALogP 4.75, HBA 6, HBD 0, PSA 67.39, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1
InChIKey: MTJIUPKCPMVMAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.62, ALogP 5.96, HBA 5, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): COc1cccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c1
InChIKey: CXYOAMSUWCRZNA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.49, ALogP 4.14, HBA 6, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1
InChIKey: YBJUKZQNXOYFQK-YBEGLDIGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.33, ALogP 3.34, HBA 5, HBD 1, PSA 92.76, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: FVVBPMRBFOQCQK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.3, ALogP 4.18, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): CCn1c(N)c(C(=O)NC2CCCCC2)sc1=S
InChIKey: ZTDNZJCCOHACFV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.44, ALogP 2.94, HBA 5, HBD 2, PSA 60.05, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC
InChIKey: XRACNDLDEFBNBB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.33, ALogP 2.18, HBA 7, HBD 1, PSA 98.46, QED 0.8
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1cccs1
InChIKey: SQDCABSRWBRCQG-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 315.42, ALogP 3.24, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: SFSJFBHOBPJFND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.44, ALogP 3.61, HBA 5, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): CC1C=CC(C)C(C(=O)O)C1C(=O)O
InChIKey: CSNFONFXEJPFQA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 198.22, ALogP 1.23, HBA 2, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): C=C(CO)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1
InChIKey: BKMHDYJRAAJTAD-VPDXYFDSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 897.11, ALogP 5.27, HBA 14, HBD 2, PSA 159.06, QED 0.28
Compound (SMILES): O=C(CCc1ccccc1F)N1CCN(c2ccccc2)CC1
InChIKey: QOKSWVSOJBJXEH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.39, ALogP 3.11, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1
InChIKey: TVSFBIIWUUZRDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 531.95, ALogP 4.28, HBA 8, HBD 0, PSA 99.55, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3
InChIKey: CXBSZNOKLYYNQU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.55, ALogP 2.91, HBA 5, HBD 1, PSA 61.04, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)c(OC)o2)cc1OC
InChIKey: PWZPYUCCMMJXMV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.24, ALogP 3.39, HBA 5, HBD 0, PSA 53.72, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCO)n2C/C=C/c2ccccc2)n(C)c1=O
InChIKey: NAEIAXLSCZFBSW-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.43, ALogP 0.94, HBA 8, HBD 2, PSA 94.08, QED 0.6
Compound (SMILES): CC(C)OCCCNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C
InChIKey: PQLYCRUYVLWXJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.88, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COC(=O)c1ccn(CC(=O)NC2CCCCC2)n1
InChIKey: SLQWTLOHOINPPN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.31, ALogP 1.12, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): NC(=NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: KVFICKQAEHURRP-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 305.32, ALogP 2.06, HBA 6, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCCC2)c1C
InChIKey: BHPILEKDMSFDCT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.41, ALogP 3.4, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): CC(=O)CC(=O)C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: MTKDDADAOHSKMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.22, ALogP -0.8, HBA 5, HBD 0, PSA 91.83, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIKey: XVYQNEYJCJKPHJ-JXMROGBWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.36, ALogP 2.81, HBA 7, HBD 1, PSA 117, QED 0.32
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1
InChIKey: PCSBZJUCMCGNBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.53, ALogP 4.08, HBA 5, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1
InChIKey: FDPQTDXVQVRNLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.43, ALogP 3.01, HBA 6, HBD 1, PSA 81.18, QED 0.59
Compound (SMILES): Cc1cc2c(n1-c1ccc(Br)cc1)CC(C)(C)CC2=O
InChIKey: GAKAJIOIKUKCOR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.24, ALogP 4.7, HBA 2, HBD 0, PSA 22, QED 0.74
Compound (SMILES): CC1CCc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2C1
InChIKey: NFPLJFAVVSCNTN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.4, ALogP 3.64, HBA 5, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1
InChIKey: PIWYCUMSWNQTQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.86, ALogP 2.62, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C
InChIKey: YLYQGWVQALITSD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.6, ALogP 4.44, HBA 8, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: JENKPKRUDSHSHI-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 394.45, ALogP 3.5, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): Cc1cccc(N=C(S)N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)c1C
InChIKey: HBRWNEQZJDVVGI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.54, ALogP 4.95, HBA 6, HBD 2, PSA 74.71, QED 0.27
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCC1
InChIKey: AQHSEKOLOANZDC-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 303.36, ALogP 2.82, HBA 4, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: LFBIGAVOWOLUCI-LDADJPATSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.94, ALogP 5.63, HBA 5, HBD 1, PSA 70.75, QED 0.4
Compound (SMILES): CNC(=O)C(C#N)(Cc1cc(C(C)=O)ccc1OC)Cc1cc(C(C)=O)ccc1OC
InChIKey: KEPWYQITZZSBAV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.48, ALogP 3.15, HBA 6, HBD 1, PSA 105.49, QED 0.62
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: CMDDTZPPUGICBW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 4.53, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1
InChIKey: CKGXHHLGYUQVEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.43, ALogP 2.96, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1
InChIKey: SHLCVQZQYIIGBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 3.8, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: SFACUKMWNLBLCP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 500.42, ALogP 4.67, HBA 5, HBD 2, PSA 66.74, QED 0.5
Compound (SMILES): N#CCCSc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: XFWXJXYKBDJFQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.4, ALogP 4.05, HBA 5, HBD 1, PSA 83.1, QED 0.55
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: VCYCAZMEJBWOSR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.41, ALogP 3.02, HBA 4, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): O=C(OCC(CO)OC(CO)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: HDTLWCVZHVXBGX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 350.33, ALogP -0.74, HBA 8, HBD 3, PSA 130.85, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCC3)nn1Cc1ccc(Cl)cc1
InChIKey: NJYLDLYUTHYPJC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 4.01, HBA 5, HBD 1, PSA 72.95, QED 0.75