lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CCS(=O)(=O)C1
InChIKey: YHWNNAWZIMLABJ-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 445.54, ALogP 3.17, HBA 6, HBD 0, PSA 80.23, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIKey: OPBXSGXOIUKMES-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 3.92, HBA 5, HBD 0, PSA 68.98, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
InChIKey: HESGVZKIEKDRPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 533.63, ALogP 5.71, HBA 6, HBD 2, PSA 118.37, QED 0.28
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12
InChIKey: LDQLWXHEJBCABV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.5, ALogP 5.62, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1ccccn1
InChIKey: AVIVHVXKBBXBMQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 241.25, ALogP 1.77, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): CC(c1ccco1)N(C(=O)CSc1ccc(Br)cc1)c1ccccn1
InChIKey: XYZVZXUWISZKQZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.33, ALogP 5.32, HBA 4, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): COc1cccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1
InChIKey: CYBMUTHJOSTTOV-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 478.94, ALogP 3.66, HBA 8, HBD 1, PSA 106.26, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(Br)cc1
InChIKey: BGGLJVFXLGXRQN-PKNBQFBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.21, ALogP 5.51, HBA 4, HBD 0, PSA 73.35, QED 0.25
Compound (SMILES): C/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: NKIJRCWIAYNSNQ-YTXTXJHMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.33, ALogP 2.61, HBA 6, HBD 1, PSA 107.77, QED 0.27
Compound (SMILES): COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: CSVADAVAPAOWCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.69, ALogP 5.49, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CC(=O)N(CC1CCCO1)c1nnc(-c2ccccn2)s1
InChIKey: OXQUVSVHJMTQHE-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 304.38, ALogP 2.13, HBA 6, HBD 0, PSA 68.21, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1
InChIKey: YQQCLLFBIINVOT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.56, ALogP 5.71, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: WOLZFGWIQVCIDK-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 386.86, ALogP 4.68, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl
InChIKey: PJWXNBJDQVKUQS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7853 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.02, ALogP 4.45, HBA 2, HBD 1, PSA 49.93, QED 0.66
Compound (SMILES): O=C(CN1CCCCC1)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: OLPKLGUZRQMJNM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(-c2ccncc2)o1
InChIKey: DPNIKPYTKQAFEM-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 246.27, ALogP 2.12, HBA 5, HBD 1, PSA 80.91, QED 0.88
Compound (SMILES): CC(NC1CCCC1)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: HGWKOWHSFFTYKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.43, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COC(=O)c1sc2nc3c(cc2c1N)CCCC3
InChIKey: GVZNNNWVSDWYFO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.33, ALogP 2.54, HBA 5, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: CRBKILLLKGBRAC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.54, ALogP 2.89, HBA 7, HBD 1, PSA 100.46, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIKey: SLIAAJNNMUZVIV-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 362.44, ALogP 1.94, HBA 5, HBD 3, PSA 117.94, QED 0.6
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: PYBQGLMUZWKEEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.45, ALogP 1.6, HBA 9, HBD 1, PSA 108.23, QED 0.34
Compound (SMILES): NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1
InChIKey: UZXDPDNFVGMTNW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 3.86, HBA 2, HBD 1, PSA 47.5, QED 0.6
Compound (SMILES): CC(C)c1ccccc1-n1ccnc1S
InChIKey: IRSKIHWLEWBFFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 218.32, ALogP 3.28, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: URYQGEHNTLJGCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.47, ALogP 3.54, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): CCCCN(Cc1ccco1)C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1
InChIKey: YYOSHHWOMLJHCJ-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 394.5, ALogP 5.5, HBA 5, HBD 1, PSA 66.57, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: WPNORZGYRGIRGB-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 445.87, ALogP 5.4, HBA 7, HBD 1, PSA 98.98, QED 0.39
Compound (SMILES): Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1.[Br-]
InChIKey: MONZVJQEZDDRBA-UHFFFAOYSA-M
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 372.32, ALogP 5.52, HBA 1, HBD 0, PSA 8.81, QED 0.54
Compound (SMILES): CN(Cc1ccc(OC(F)F)cc1)Cc1nc(O)c2cc(Br)cc(Br)c2n1
InChIKey: OGLVYALPLFPIMI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 29372 nM (pChEMBL 4.53000020980835)
Descriptors: MW 503.14, ALogP 5.09, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: HFBNRAUWTCHHMA-ZBLYBZFDSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  498.14 nM (pChEMBL 6.302999973297119)
Descriptors: MW 548.44, ALogP 5.06, HBA 5, HBD 3, PSA 96.47, QED 0.29
Compound (SMILES): COc1ccccc1Nc1nc2c(s1)CCC2
InChIKey: CZNGCIREEDNKQO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.33, ALogP 3.38, HBA 4, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Cc1cc(NC(=S)NC(=O)C2CC2)ccc1Br
InChIKey: ZCFITDNMIWOPRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.22, ALogP 2.98, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(c1ccccc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIKey: HJNZHCLTLTXKAY-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 425.84, ALogP 4.22, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccncc1
InChIKey: GCFCLEPCKITVPN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: MAYWDASSIJUSEB-LUAWRHEFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.18, ALogP 2.71, HBA 4, HBD 2, PSA 84.48, QED 0.61
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: SAGUUULXVVCYMQ-PFONDFGASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 399.45, ALogP 2.1, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(C#N)cc4)nc3c2)cc1
InChIKey: JPNMQZBMYPGKDV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.48, ALogP 3.82, HBA 6, HBD 2, PSA 117.1, QED 0.46
Compound (SMILES): CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: QASYFVIGQHVSJF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54737 nM (pChEMBL 4.26200008392334)
Descriptors: MW 373.5, ALogP 3.52, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1
InChIKey: DJEWTHPWHALYFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.42, ALogP 2.54, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(=O)O
InChIKey: HDLLMNKUWGOMDN-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 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: SBUISHYOUSIRIU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 362.4, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
InChIKey: LJYSHLYMYQNADO-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 546.67, ALogP 5.72, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIKey: XVBHHPXFIUJNLJ-RJESQKRESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.93, ALogP 3.96, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC
InChIKey: AIWQBXZJVUJREC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.46, ALogP 3.89, HBA 6, HBD 1, PSA 74.61, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(OC)ccc1OC
InChIKey: CKSOZQUCOUPTJG-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 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCOC(=O)CSc1cc(C[S+]([O-])c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIKey: VKQGQMHWPHTTBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.98, ALogP 4.76, HBA 6, HBD 0, PSA 75.14, QED 0.21
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(=O)oc1
InChIKey: UDSHKSDEWPKREU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.22, ALogP 0.96, HBA 4, HBD 1, PSA 72.2, QED 0.85
Compound (SMILES): CN(C)CCOCCOc1ccc(Cl)c2ccccc12.O=C(O)C(=O)O
InChIKey: JGHJOOYMVWNJHS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.79, ALogP 3.45, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)o2)s1
InChIKey: BONHOFLKUDIPTP-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.42, ALogP 2.59, HBA 9, HBD 2, PSA 114.03, QED 0.64
Compound (SMILES): CCO.Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1
InChIKey: AKFUYIAFZHYRCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.38, ALogP 2.89, HBA 6, HBD 3, PSA 117.82, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)o1
InChIKey: LVBNLLFDZGVVEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.8, ALogP 3.81, HBA 6, HBD 1, PSA 96.53, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1
InChIKey: SLAHWFZDSFBQEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.53, ALogP 2.26, HBA 8, HBD 0, PSA 109.75, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C
InChIKey: BPIBHUDJOKNCCN-CMDGGOBGSA-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 326.47, ALogP 3.73, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(OCC(C)C)c(CN(CCCl)CCCl)c1.Cl
InChIKey: VDJLXCGPHGWQPW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 318.29, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: GOARQAIUWMZDRT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.32, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: BDSHHQZMJSYVRC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 440.62, ALogP 3.71, HBA 8, HBD 1, PSA 66.41, QED 0.6
Compound (SMILES): CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZFBNEONZIBBYDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): Cc1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12
InChIKey: NNEXLHRDZFMNFT-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 284.71, ALogP 2.43, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: OUWPNGLPMXJUPA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.32, ALogP 2.87, HBA 6, HBD 1, PSA 105.92, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc(C)c(-c3ccccc3)s2)cc1
InChIKey: CXQRHTROIXULGA-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 296.4, ALogP 4.87, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2
InChIKey: XELFYNSJCCHXCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.47, ALogP 3.54, HBA 5, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)ncn2C1CCCC1
InChIKey: FNXDJJHWYLBWEG-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 325.44, ALogP 4.14, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1
InChIKey: FHMLOVJXXSHWDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.88, ALogP 3.91, HBA 5, HBD 0, PSA 38.25, QED 0.45
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)N=C2S1
InChIKey: QBZQCXGJNIPMOE-PZNVHLGOSA-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  6947.67 nM (pChEMBL 5.1579999923706055)
Descriptors: MW 504.57, ALogP 2.47, HBA 9, HBD 1, PSA 146.39, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccco1
InChIKey: BDYAVYNVKSTXEJ-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 329.43, ALogP 3.4, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KGHBCMLYYGGYLW-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 457.55, ALogP 4.14, HBA 6, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): Cc1cccc(NC2=NN=C(c3c[nH]c4ccccc34)CS2)c1
InChIKey: AULKVJVVPRNLHW-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 320.42, ALogP 4.4, HBA 4, HBD 2, PSA 52.54, QED 0.74
Compound (SMILES): C=CCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1
InChIKey: PODRGWTXCOTSCU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.51, ALogP 0.76, HBA 7, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)n1
InChIKey: AWJUNLCKTSHNJU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.53, ALogP 6.03, HBA 6, HBD 1, PSA 79.73, QED 0.35
Compound (SMILES): CCOC(=O)Cn1nc(/C=C/c2ccc(C(C)C)cc2)ccc1=O
InChIKey: YWKKQEUYOYROKW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.4, ALogP 3.1, HBA 5, HBD 0, PSA 61.19, QED 0.77
Compound (SMILES): CCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1
InChIKey: UDEFZUKPTZAQED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.35, ALogP 4.39, HBA 4, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Cc1nc2cc(NCc3nc4ccccc4n3Cc3ccccc3)ccc2n1C
InChIKey: UWXAGEXYGQYYBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.48, ALogP 4.89, HBA 5, HBD 1, PSA 47.67, QED 0.47
Compound (SMILES): Cn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2sccc21
InChIKey: YEPJAFMNAVNQBJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 3.69, HBA 3, HBD 2, PSA 49.82, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)no1
InChIKey: KVEHAVCOAZRLGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.33, ALogP 3.88, HBA 6, HBD 1, PSA 85.32, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1
InChIKey: ARHXSNGBUBHGRR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.51, ALogP 5.18, HBA 7, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: IWSCRHCKSMAHNO-VVGDYKIKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.32, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: UEXVSBKYGMARMU-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 474.51, ALogP 1.13, HBA 5, HBD 3, PSA 120.6, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIKey: KUSRNXBGTZNERI-AQTBWJFISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N2CCC1CC2
InChIKey: WYLOZSIGADKNRC-LCYFTJDESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 2.23, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1
InChIKey: PWZJTGPYFXAKIY-BENRWUELSA-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 282.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCCCCCCN(C(=O)CCl)c1ccccc1C
InChIKey: UOBTZDWYQBWSHF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.83, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: PTXCPCLVLNOEHC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 131.41, QED 0.54
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1
InChIKey: YMXUAJCFZILPQJ-UUBVMQSSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.56, ALogP 3.29, HBA 5, HBD 2, PSA 114.09, QED 0.34
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: ONGRWPGYCBOOTO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 528.01, ALogP 5.3, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): Cc1ccc(C)c2nc(SCC(=O)NCc3cccs3)c(C#N)cc12
InChIKey: YPJRYNWORMMGEI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.5, ALogP 4.19, HBA 5, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): Oc1nc(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1
InChIKey: WYQUENRSDJMEDQ-ZHACJKMWSA-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 380.35, ALogP 4.29, HBA 6, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(Cl)cc3)ccc21
InChIKey: ZSLLGQIIRYZCIT-ZROIWOOFSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.78, ALogP 3.59, HBA 4, HBD 0, PSA 50.72, QED 0.53
Compound (SMILES): CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: WZZINJBAMYPIGV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 370.87, ALogP 2.58, HBA 7, HBD 3, PSA 108.9, QED 0.69
Compound (SMILES): O=c1[nH]n(-c2cccc(Cl)c2)c2ncccc12
InChIKey: YGKIIOPVSTWANY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.67, ALogP 2.37, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)c2cccn2C)s1
InChIKey: CCRNZRXNXMVZOU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.52, ALogP 3.07, HBA 9, HBD 2, PSA 98.14, QED 0.54
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1OC
InChIKey: UPWWMFGRFVAGGJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 3.99, HBA 4, HBD 2, PSA 42.85, QED 0.82
Compound (SMILES): N#Cc1c(Cl)c(Cl)c2nnc(-c3ccc(Br)cc3)n2c1Cl
InChIKey: JRVFTZOQBIHIEK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.47, ALogP 4.99, HBA 4, HBD 0, PSA 53.98, QED 0.54