lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: QUCJVEIZHZAXTH-LBPRGKRZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.49, ALogP 4.57, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CC1C(=NO)C(C)C(c2ccccc2)NC1c1ccccc1
InChIKey: XIRQHDWKOLWYKM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.4, ALogP 4.17, HBA 3, HBD 2, PSA 44.62, QED 0.64
Compound (SMILES): O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C(F)(F)F)c1
InChIKey: KVCRNBUESCNOSR-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 452.78, ALogP 5.6, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl
InChIKey: VYDSCGWHMUQLHO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.36, ALogP 5.67, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1
InChIKey: GGMBCNYHBKCXJL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.23, ALogP 4.58, HBA 3, HBD 1, PSA 55.37, QED 0.69
Compound (SMILES): CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: PFPIHGXINPSFSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.44, ALogP 2.69, HBA 3, HBD 2, PSA 65.2, QED 0.69
Compound (SMILES): COc1ccccc1N(Cc1cc(O)nc2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NAFQJIVDUTYHST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.43, ALogP 4.7, HBA 6, HBD 1, PSA 105.8, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCOc3ccccc32)cc1OC
InChIKey: KUGXBIWLSKTSIS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 2.26, HBA 5, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: WHGMKOOTILJOKO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.56, ALogP 3.3, HBA 6, HBD 2, PSA 118.64, QED 0.49
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3Cl)C(=O)C2C)cc1
InChIKey: YCPDYTXYLFYQCP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.85, ALogP 3.12, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)OCc1cncs1
InChIKey: IURAMCUZZUHHPO-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 234.28, ALogP 2.89, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(=O)Nc1cccn2c(C(F)(F)F)nnc12
InChIKey: FEICTTCVWLUYOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 244.18, ALogP 1.71, HBA 4, HBD 1, PSA 59.29, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1
InChIKey: LEUCJKQKWAPGEK-FQEVSTJZSA-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 417.43, ALogP 3.02, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1
InChIKey: DLLFXRVMMFVKKO-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 373.88, ALogP 3.71, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1
InChIKey: OOVORNBVKDFKNI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 294.35, ALogP 4.4, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIKey: DYEGRVQNSOITMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.43, ALogP 1.8, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): COCCN=C(S)NN=C1CCC(c2ccccc2)CC1
InChIKey: DDXOULSPHPNOTE-SDXDJHTJSA-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 305.45, ALogP 3.22, HBA 3, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1
InChIKey: LDZFLUKAAFJUEB-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 384.49, ALogP 3.33, HBA 7, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): COc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(S)=Nc2ccccc2)c1
InChIKey: ITMCKEBPHKUZQR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.53, ALogP 5.47, HBA 4, HBD 1, PSA 46.42, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1nnc(C(F)(F)F)s1
InChIKey: ZYOHRUPNVHUMDI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.41, ALogP 3.51, HBA 6, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(Cl)cc2)c2nonc12
InChIKey: XPOHYVXNSPVQGV-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 380.81, ALogP 3.73, HBA 8, HBD 2, PSA 114.32, QED 0.36
Compound (SMILES): Cc1ccc(N/C(C(Cl)=C(Cl)Cl)=C(/Cl)[N+](=O)[O-])c(C)c1
InChIKey: JZXQLIQLYJIWQV-BENRWUELSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.04, ALogP 5.29, HBA 3, HBD 1, PSA 55.17, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(c3nc4ccc(Cl)cc4n4cnnc34)CC2)c1C
InChIKey: KQCZGMHIAXXKLN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.89, ALogP 3.87, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1
InChIKey: IYCVBWNUEBLGCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.48, ALogP 4.35, HBA 8, HBD 1, PSA 94.84, QED 0.57
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NCC(=O)NN
InChIKey: HUZPRTYOPKVAAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.22, ALogP 0.31, HBA 5, HBD 3, PSA 110.29, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: HHDBLIDNWXQHFD-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 479.63, ALogP 5.18, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)CC(=O)NC2=O)cc1
InChIKey: LKCYCJUPVHLNTE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.24, ALogP 0.66, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCOCC1
InChIKey: VHLBJPMXHJVUMB-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 269.34, ALogP 1.92, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O
InChIKey: FNZWPOYLFOLJND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.43, ALogP 2.77, HBA 8, HBD 2, PSA 129.38, QED 0.41
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: FELXKVWQMGVALW-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 344.41, ALogP 1.81, HBA 4, HBD 1, PSA 82.34, QED 0.5
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1
InChIKey: RQNRZAKKFBEBLQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.56, ALogP 3.07, HBA 8, HBD 2, PSA 101.8, QED 0.36
Compound (SMILES): CCN1CN=C(S)N(CCc2ccccc2)C1
InChIKey: NJEOOOHWJNBBTC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.38, ALogP 2.07, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: YKEJDHPIAPJSMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.41, ALogP 3.25, HBA 5, HBD 1, PSA 88.85, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(=O)c2cc([N+](=O)[O-])ccc2s1
InChIKey: ZEBLEPFDVQLNEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.34, ALogP 3.62, HBA 6, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CCc1cc(CNC(=O)c2cc(COc3ccc(C)nc3)on2)on1
InChIKey: MMPCFHRHXHORQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.36, ALogP 2.44, HBA 7, HBD 1, PSA 103.28, QED 0.7
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1Cl
InChIKey: FEJNCHNTNHUAMS-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 353.81, ALogP 4.52, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)C1CC1
InChIKey: MVTJZSASKJROLK-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 219.27, ALogP 2.04, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIKey: HZZREXLZFNGHKO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.25, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: JZRSZAHOVPRLMU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 5753 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.01, ALogP 6.62, HBA 7, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): OCCN(Cc1ccccc1)C(S)=Nc1ccc(F)cc1
InChIKey: WYCOERJASVWQJF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.39, ALogP 3.24, HBA 2, HBD 2, PSA 35.83, QED 0.51
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2Cc2ccc(C)cc2)cc1OC
InChIKey: RVOHOLXWVBFBNV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.48, ALogP 5.02, HBA 5, HBD 1, PSA 48.31, QED 0.48
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: NTSCHGIYMKYCCY-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 510.62, ALogP 4.23, HBA 8, HBD 1, PSA 106.79, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: DWMSJAXNFVZMDI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7830 nM (pChEMBL 5.105999946594238)
Descriptors: MW 344.44, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: IZUVSANDQHEUHP-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 401.5, ALogP 3.72, HBA 6, HBD 0, PSA 62.22, QED 0.52
Compound (SMILES): Cn1cc(CN2CCN(c3ccc(Cl)cn3)CC2)c(-c2ccccc2F)n1
InChIKey: CRORHMNMBFYGEX-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 385.87, ALogP 3.6, HBA 5, HBD 0, PSA 37.19, QED 0.69
Compound (SMILES): CCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(N)=O
InChIKey: HBPCGKNYXOLRDO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.34, ALogP 1.68, HBA 5, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1Cl
InChIKey: YZOJZHIGOTWJEU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.23, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccn1
InChIKey: QIIUXNWXFMRHBQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.25, ALogP 1.66, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CCC(Cc2ccc(OC)cc2)(C(=O)OCC)CC1
InChIKey: HUGUDLIYXQPZHJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.51, ALogP 2.62, HBA 5, HBD 0, PSA 72.91, QED 0.65
Compound (SMILES): CCCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: XKVMANXZYUNASP-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 430.79, ALogP 3.53, HBA 4, HBD 3, PSA 101.29, QED 0.32
Compound (SMILES): CCCN1CCN(C(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1
InChIKey: RLERPUOOCLTOEC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.62, ALogP 1.37, HBA 7, HBD 0, PSA 95.82, QED 0.63
Compound (SMILES): Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1
InChIKey: QLPPZCUEHYLKOU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.44, ALogP 4.27, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC
InChIKey: TVTJPYLNDBKWBN-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 477.54, ALogP 1.96, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21
InChIKey: BAKONHLLIOUFIF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): COc1ccc2c(N)c(C(=O)NN)[nH]c2c1
InChIKey: JGSAJTRQPOROJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.23, ALogP 0.36, HBA 4, HBD 4, PSA 106.16, QED 0.33
Compound (SMILES): COc1cccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: BVJVEIFWQMHRKE-LHHJGKSTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.38, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1
InChIKey: HFEKSIAWANDSHK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.43, ALogP 2.54, HBA 7, HBD 1, PSA 63.17, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)cc2)NC(S)=N1
InChIKey: UEOPPCJZBYLTCH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.41, ALogP 1.46, HBA 5, HBD 3, PSA 74.16, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(Cl)s1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SVEUVWYUJDLSIZ-WYMLVPIESA-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 357.87, ALogP 3.66, HBA 4, HBD 0, PSA 47.34, QED 0.62
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccc(OC)cc3)nc2N)cc1
InChIKey: FAUKZAWYCTXUJL-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 324.34, ALogP 2.23, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1
InChIKey: UJLOYVUCXXQESM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.37, ALogP 4.15, HBA 3, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): CC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: KZIRZQRZLZACTP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 236.28, ALogP 0.09, HBA 6, HBD 0, PSA 61.82, QED 0.7
Compound (SMILES): CC1(C)NC(=O)N(CCCOc2ccc(Br)cc2Cl)C1=O
InChIKey: NGRRLZGYFLUGGO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.65, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCOC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: DPAAJRLHLRTTGR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.36, ALogP 3.05, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NNC(=O)c2cccc(Cl)c2)c2ccccc2)cc1
InChIKey: IBYINTBMUVMGFX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 427.91, ALogP 3.72, HBA 4, HBD 2, PSA 87.63, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: SXDGAJUEDNLWGZ-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 482.59, ALogP 3.64, HBA 7, HBD 1, PSA 93.01, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)s1
InChIKey: FNOSXZJZNIQDAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.59, ALogP 2.92, HBA 6, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: AAASOQGPWIXNKB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.75, ALogP 2.02, HBA 5, HBD 3, PSA 123.41, QED 0.71
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCCN3CCOCC3)ncnc12
InChIKey: LKAIDYURELHICE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.35, ALogP 2.12, HBA 6, HBD 1, PSA 63.42, QED 0.8
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: GWSLTGYFILICHT-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 457.73, ALogP 4.24, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21
InChIKey: JSFJOFIDBNJWJA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 0.61, HBA 8, HBD 1, PSA 116.84, QED 0.7
Compound (SMILES): O=C(NNC(=O)c1ccc(Br)s1)NC1CCCCC1
InChIKey: BWKYYHXPTARWBR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.25, ALogP 2.79, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: JGPWISHQPLDAIF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2625.79 nM (pChEMBL 5.580999851226807)
Descriptors: MW 400.56, ALogP 4.57, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): CN(c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: NSSNPNYZUXQMIP-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 542.47, ALogP 4.22, HBA 5, HBD 1, PSA 103.86, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Br)cc1
InChIKey: GEZHSFWIKDVYFO-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.38, ALogP 5.05, HBA 4, HBD 0, PSA 49.74, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIKey: XNGAARZXLQBGOX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.83, ALogP 4.74, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): O=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: JATPFFVJBFWCJG-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 315.39, ALogP 2.96, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2cccc(OC)c2)n[nH]c1N1C(=O)Nc2ccccc2N1O
InChIKey: QNFIURWKQCARAZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.4, ALogP 3.42, HBA 7, HBD 3, PSA 120.02, QED 0.55
Compound (SMILES): CC/C(=C/c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-])SC
InChIKey: BBLJOUQSLOHUGG-QBFSEMIESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.55, ALogP 3.55, HBA 5, HBD 0, PSA 61.08, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: ZDIMPGUUXPFYAK-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 436.55, ALogP 3.53, HBA 5, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): CCOc1ccc(NC(S)=NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UWWWKQWDZQPHGT-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 398.58, ALogP 3.6, HBA 4, HBD 2, PSA 40.1, QED 0.4
Compound (SMILES): COC(=O)c1ccc(OC(=O)C[S+]([O-])c2ccccc2[N+](=O)[O-])cc1
InChIKey: FWZLNQSGWDMVNZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.35, ALogP 2.09, HBA 7, HBD 0, PSA 118.8, QED 0.25
Compound (SMILES): O=C(CCl)NCCCN(C(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: HJBYYNWKAGNXMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.63, ALogP 2.48, HBA 4, HBD 1, PSA 92.55, QED 0.32
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1cccs1
InChIKey: XEHDYWGXVJIVHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.38, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)NCCN(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: CXCCGMKXXLRTJR-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9933 nM (pChEMBL 5)
Descriptors: MW 492, ALogP 2.23, HBA 7, HBD 2, PSA 105.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)Nc2ccc(C)cc2C)cc1
InChIKey: MJPGJQKHNCYTBH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.51, ALogP 4.62, HBA 2, HBD 4, PSA 48.78, QED 0.28
Compound (SMILES): CSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIKey: IJYFMNFZBZDEML-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.48, ALogP 1.62, HBA 6, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: HUUPTTOOQBWWJT-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 461.56, ALogP 4.91, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LNOGDKYXRAFDFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.41, ALogP 1.2, HBA 6, HBD 0, PSA 89.29, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cn1
InChIKey: WAUHDEBNUDMDFW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 383.47, ALogP 3.48, HBA 3, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NKHDYQSOEVSMNT-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 401.39, ALogP 3.92, HBA 4, HBD 1, PSA 56.67, QED 0.71