lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC/C=C/c1ccc(O)c(O)c1
InChIKey: ZCKDCRKBURQZPT-OWOJBTEDSA-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 166.18, ALogP 1.1, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: RUAWVULWPTYWLK-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  4410 nM (pChEMBL 5.355999946594238)
Descriptors: MW 299.36, ALogP 4.07, HBA 4, HBD 1, PSA 71.82, QED 0.45
Compound (SMILES): CC(C)C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: HWLYDRZMWRREGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.58, ALogP 1.91, HBA 6, HBD 2, PSA 117.95, QED 0.51
Compound (SMILES): CN1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1
InChIKey: SGPJTOYFOKYTEH-SIHVKLMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.59, ALogP 3.34, HBA 6, HBD 0, PSA 45.25, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1
InChIKey: FSVIUTVROGEWCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.41, ALogP 2.43, HBA 5, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): N#Cc1ccccc1CSc1nnc(-c2ccncc2)o1
InChIKey: RSOOFHDQBUOTDB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.34, ALogP 3.3, HBA 6, HBD 0, PSA 75.6, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(S)=NN)c1
InChIKey: LIJSSOPDWGXWLO-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 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: YPYZBYKHCPJLFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 1.52, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): O=C(NC(NCc1ccccn1)(C(F)(F)F)C(F)(F)F)c1ccco1
InChIKey: KWQYFGSNZNSTPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.25, ALogP 3.02, HBA 4, HBD 2, PSA 67.16, QED 0.63
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: GLJNWWCECIWWFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.54, ALogP 2.75, HBA 6, HBD 0, PSA 92.83, QED 0.6
Compound (SMILES): CCCCOC(=O)Nc1cccc(C(C)=O)c1
InChIKey: PXQOJTKHDSSYQL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.28, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3)c(O)nc2c1C
InChIKey: QYMFQXYAKSFAPE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.54, ALogP 4.69, HBA 4, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccccc2C)C1
InChIKey: CYCCOYJNZJVMBF-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 395.5, ALogP 4.03, HBA 4, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): OC(COc1ccc2cc(Br)ccc2c1)Cn1ccnc1
InChIKey: JTJFAAGBOQEMPU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.21, ALogP 3.24, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c2-n2cccc2)cc1
InChIKey: IHRXGKZQYQTNPS-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.08, ALogP 4.88, HBA 6, HBD 1, PSA 58.33, QED 0.34
Compound (SMILES): CCOC(=O)CN(C)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1
InChIKey: XVQXIPWCVWNUHW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.47, ALogP 3.4, HBA 7, HBD 0, PSA 89.98, QED 0.58
Compound (SMILES): OCC1OC(/C=C\c2ccccc2)C=CC1Oc1ccc2c(c1)OCO2
InChIKey: XABUZAPEWOEFMZ-SREVYHEPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.39, ALogP 3.19, HBA 5, HBD 1, PSA 57.15, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c(C)c1
InChIKey: DMHNNOSYXDDKFW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3cccc(C)c3C)c2cc1C
InChIKey: ZIFRYVNATWVEKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.52, ALogP 4.5, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)c2ccccc2)n1
InChIKey: LRSRFHONBBKZEL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.3, ALogP 2.26, HBA 5, HBD 0, PSA 69.88, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NCCN1CCOCC1
InChIKey: JCFYOOKCQNYULO-SNAWJCMRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.78, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F
InChIKey: GAPUHAUTKDLULX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.29, ALogP 3.33, HBA 3, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5ccccc5n34)CC2)cc1
InChIKey: VHKRSABENHDENI-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 447.56, ALogP 3.64, HBA 7, HBD 0, PSA 62.97, QED 0.44
Compound (SMILES): COC(=O)COc1cccc(NC(=O)COc2ccccc2)c1
InChIKey: UZMHLHIQDNPGAU-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 315.33, ALogP 2.26, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): CCCCNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIKey: SUOQLKMIGCWRBO-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 351.43, ALogP 1.86, HBA 7, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: XXXAYHZQJXGIKW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.48, ALogP 2.58, HBA 7, HBD 2, PSA 113.34, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C2CCNCC2)cc1.Cl
InChIKey: IQGHJDJWYVPSGM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.28, ALogP 2.18, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2c(C)nc3ccccn23)cc1OC
InChIKey: AXENTLCSSLSXLC-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 339.4, ALogP 2.63, HBA 5, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIKey: CTNYCEMIFCJNPC-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 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VXPGZFFYIXDRSQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.46, ALogP 4.45, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): COc1ccc(Cn2c(S)nnc2-c2ccc(OC)cc2)cc1
InChIKey: FSRRARMKISZPRA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 3.3, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WGZQZVLEHMVVJR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 466.56, ALogP 4.67, HBA 7, HBD 1, PSA 103.18, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)c(C)c1
InChIKey: XOIVWBIVVFVQEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.39, ALogP 1.01, HBA 7, HBD 2, PSA 102.9, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1
InChIKey: PUOGDXPWFUYYGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)C(C)C)CC2)cc1
InChIKey: FWGMMDVANSABET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.62, ALogP 3.77, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1OC
InChIKey: NNRFOBBNLXNIKK-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 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): CC1(C)CC(C)(c2ccc(O)cc2O)N(c2cccc(Cl)c2)C(S)=N1
InChIKey: CDQHRZRAMWXLIA-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 376.91, ALogP 4.94, HBA 4, HBD 3, PSA 56.06, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: VUJKZSAGNSGRFG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VYXVGTQYKCHJDZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.55, ALogP 3.06, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QQNMHBOUINCTIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.37, ALogP 1.68, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: RRNHSCGHVCZZII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.83, ALogP 5.05, HBA 5, HBD 1, PSA 85.13, QED 0.49
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: QPLWWBOTMCFUGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.74, ALogP 2.92, HBA 6, HBD 2, PSA 127.22, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C3CC4CCC3C4)CC2)c1
InChIKey: CFWJZVAHHGUKAG-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 324.39, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C1CN(C(=O)c2cccc(Br)c2)C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: JXOMJAHFOPKVOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.74, ALogP 5.29, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: LAQLWNURBVQLLN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.24, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
InChIKey: CDTFDGJVVJAFQU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.21, ALogP 3.64, HBA 5, HBD 1, PSA 43.85, QED 0.74
Compound (SMILES): CC(=O)c1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1
InChIKey: GACGKQXEERTIQY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.48, ALogP 3.97, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CCCc1ccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIKey: VZKAIMHIEHYSMG-KWYVSSJISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.57, ALogP 5.34, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): Fc1ccc(CN2C=Nc3cccc4cccc2c34)cc1
InChIKey: HKQMAJNJVGOURA-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 276.31, ALogP 4.66, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HBWZDUDIAVOLHM-OKZBNKHCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: FPLVWQKJWBMJCK-NVWLLVNRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.14, ALogP 7.59, HBA 4, HBD 0, PSA 42.43, QED 0.24
Compound (SMILES): Cc1cc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C
InChIKey: WYKOEAHQFQZETQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.45, ALogP 2.94, HBA 4, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): CC(C)C(=O)NC(c1ccco1)c1c(O)ccc2ccccc12
InChIKey: DWZVHUCCCGSHSA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.37, ALogP 4, HBA 3, HBD 2, PSA 62.47, QED 0.77
Compound (SMILES): CC1CCCCC1NC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: OOGAHNNWQMSGNQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 315.37, ALogP 1.56, HBA 4, HBD 2, PSA 92.5, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIKey: LLRHDZOVWDBASW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.57, ALogP 1.44, HBA 7, HBD 2, PSA 90.87, QED 0.71
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(C)o2)CC1
InChIKey: HLDYHRAPFOGKPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.71, HBA 5, HBD 1, PSA 91.98, QED 0.76
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3F)cc2O)cc1OC
InChIKey: XOHAQDFCNKFVHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.44, ALogP 5.18, HBA 5, HBD 2, PSA 76.6, QED 0.43
Compound (SMILES): S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(N=C=S)c2)c1
InChIKey: QOHNRGHTJPFMSL-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 472.69, ALogP 5.21, HBA 6, HBD 4, PSA 72.84, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCO2)cc1
InChIKey: UFJLKZAUOMEQMC-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 320.39, ALogP 1.69, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCC1(C)CC(=O)c2c(ccc3oc(C(=O)NCc4ccccc4)c(C)c23)O1
InChIKey: QUIPEGJWPRIIKN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.44, ALogP 4.81, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4)c3C2)cc1
InChIKey: NIYKVTDMCXVTOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 549.61, ALogP 6.46, HBA 8, HBD 0, PSA 104.33, QED 0.18
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: QEXMAYMATHBQRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 2.79, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SHUWDTVLRJIUBG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.71, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccccc1
InChIKey: GVGRXBYJSUMCDX-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 292.39, ALogP 3.56, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1OC
InChIKey: CAGQRSAJAAOZOS-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 385.45, ALogP 3.16, HBA 7, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCc1cccc(Cl)c1
InChIKey: VYPAJNRQTBPMMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.83, ALogP 4.7, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): Clc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIKey: DOKHXGNHNRPWDA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.9, ALogP 5.57, HBA 4, HBD 0, PSA 29.02, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC
InChIKey: VJGSNLOPZZSCQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.52, ALogP 4.44, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): C=CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIKey: GZBDVIZSHHNANG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.31, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CCN(CCNCC(O)COc1ccccc1C(C)C)c1cccc(C)c1.O=C(O)C(=O)O
InChIKey: FDAXQQQXNZKPNP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.54, ALogP 3.97, HBA 4, HBD 2, PSA 44.73, QED 0.59
Compound (SMILES): CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: KFMXXPMIMXBBFO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.43, ALogP 3.39, HBA 4, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2F)s1
InChIKey: OPHOGRPOQHECNY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.45, ALogP 1.73, HBA 7, HBD 1, PSA 101.49, QED 0.69
Compound (SMILES): O=C(N1CCCC1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIKey: XCMGVBQMYKSDJL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 428.95, ALogP 3.74, HBA 6, HBD 0, PSA 65.46, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: BMIYOTRWMWVWQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 2.85, HBA 7, HBD 1, PSA 91.04, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: LMBCCAAXSVXJCK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6980 nM (pChEMBL 5.156000137329102)
Descriptors: MW 521.57, ALogP 2.84, HBA 7, HBD 4, PSA 151.51, QED 0.3
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCc2ccccc21
InChIKey: MVNXSCYTPLFIMJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 3.48, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1
InChIKey: XZGNQPWVGNHGDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.55, ALogP 4.83, HBA 7, HBD 1, PSA 82.18, QED 0.37
Compound (SMILES): C=CCNc1nnc(C)c2ccccc12
InChIKey: MGJMAATXYOZQJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 199.26, ALogP 2.54, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC
InChIKey: ZFQDTKHRVRYUEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.53, ALogP 3.06, HBA 6, HBD 1, PSA 93.63, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: HIMFTDSGLWYLKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.36, ALogP 3.39, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: OWDUQZMSGHLPBZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 340.42, ALogP 3.93, HBA 4, HBD 0, PSA 55.61, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
InChIKey: AVLHWHZPFYAHTA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc21
InChIKey: FJCXJDYIKMDJRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.45, ALogP 5.59, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2cc(C)on2)c1
InChIKey: DSCQFPVSTRSLER-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 371.42, ALogP 2.15, HBA 8, HBD 2, PSA 116.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCN(c3ccccn3)CC2)o1
InChIKey: RSDFQPCWQVIUES-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 417.49, ALogP 4.3, HBA 6, HBD 0, PSA 50.33, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: GMRFPMLJHOFDDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.43, ALogP 2.65, HBA 6, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): CC(C)Cn1cnc2sc3c(c2c1=N)CCCC3
InChIKey: PZJFULXFWPBTNQ-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 261.39, ALogP 3.11, HBA 4, HBD 1, PSA 41.67, QED 0.89
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCCOCCN(C(=O)OCc2ccccc2)CCOCCOCC1
InChIKey: OGTOXAOAMLUWJU-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 530.62, ALogP 3.34, HBA 8, HBD 0, PSA 96, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIKey: UCGZHYBEQDTQDD-MDZDMXLPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 3.19, HBA 3, HBD 0, PSA 63.45, QED 0.5