lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CCc1ccccc1
InChIKey: HYIJVRUOOQHERG-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 489.6, ALogP 3.59, HBA 8, HBD 1, PSA 83.2, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ccc2ccccc21
InChIKey: CEOJURFNPLUAIB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.85, ALogP 4.69, HBA 4, HBD 1, PSA 60.06, QED 0.55
Compound (SMILES): COc1cc(-c2nnc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)o2)cc(OC)c1OC
InChIKey: UHKRNZBRPHNBOS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 549.63, ALogP 6.44, HBA 12, HBD 1, PSA 113.65, QED 0.18
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5C)C4)nnc(C)c3c2C)cc1
InChIKey: GRAZIBWXQNJREF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): O=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: DJYRJWOQLSIBBS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.45, ALogP 1.97, HBA 7, HBD 1, PSA 105.25, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1
InChIKey: VCMHZDOTYXGQFD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.46, ALogP 5.17, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIKey: IWDXUFGXDULHDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.64, ALogP 3.54, HBA 8, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)oc1ccccc12
InChIKey: VGGGHCZECYZGQC-DHZHZOJOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.42, ALogP 4.7, HBA 7, HBD 1, PSA 120.91, QED 0.19
Compound (SMILES): O=c1cnc2cnc(OCc3ccccc3)nc2n1CCc1ccccc1
InChIKey: AXVMPJZAGPZGCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 3.01, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)s1
InChIKey: YUKCOICYJUJBGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.88, ALogP 3.69, HBA 7, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccco3)ccc2[nH]1
InChIKey: KNVASNLAJWZXFT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.26, ALogP 3.32, HBA 2, HBD 2, PSA 58.03, QED 0.72
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl
InChIKey: CHDPNWWRKDOJPM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.73, ALogP 3.95, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12
InChIKey: JLMZRMVGPZTRNP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 556.69, ALogP 4.01, HBA 9, HBD 0, PSA 74.27, QED 0.37
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(N3CCOCC3)cc2)c2ccccc21
InChIKey: KQPGCYODOBNXNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 2.08, HBA 5, HBD 1, PSA 71, QED 0.9
Compound (SMILES): O=C(COC(=O)C1CC2C=CC1C2)Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: YMTWNUQMSIPQAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.31, ALogP 2.7, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: JMZCHUWAJZOSET-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 401.5, ALogP 5.06, HBA 6, HBD 1, PSA 72.53, QED 0.4
Compound (SMILES): CC1=NNC(=O)C1Cc1ccc(F)cc1
InChIKey: CMQRGDDLJYEVDF-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.22, ALogP 1.49, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Oc1cc(-n2cccn2)c(O)cc1-n1cccn1
InChIKey: NEKFXNXCGBONEV-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 242.24, ALogP 1.47, HBA 6, HBD 2, PSA 76.1, QED 0.67
Compound (SMILES): CCN1C(=O)NC(=O)/C(=C\c2ccc(N3CCOCC3)cc2OC)C1=O
InChIKey: NUQGPMYNBARFFE-GXDHUFHOSA-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 359.38, ALogP 1.01, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): c1ccc(SCc2cn3cccnc3n2)nc1
InChIKey: XQBOFUVHPKUYNZ-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 242.31, ALogP 2.42, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: YJXZIXCBVKMSJR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.35, ALogP 2.82, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC(C(=O)NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: YGMPHWPJWNDBBB-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  5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.37, ALogP 3.71, HBA 3, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: XXYLAMVFUGQRQA-FPYGCLRLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.4, ALogP 2.67, HBA 7, HBD 1, PSA 92.32, QED 0.57
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C
InChIKey: XWDGESRPPPWIAD-JLDPWMIQSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.48, ALogP 2.05, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OFIVKBUMLYPYSP-ZNIBHDIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 677.8, ALogP 5.36, HBA 8, HBD 0, PSA 99.54, QED 0.21
Compound (SMILES): CCn1c(S)nnc1-c1csc(-c2ccc(Cl)cc2)n1
InChIKey: GAVRWJHZBWTYKE-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 322.85, ALogP 4.03, HBA 6, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: KGYCDYAHEUVOHX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 362.43, ALogP 1.65, HBA 6, HBD 1, PSA 87.95, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])n1
InChIKey: ZMIOJBDLDMBTHG-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 454.89, ALogP 1.86, HBA 7, HBD 0, PSA 122.95, QED 0.48
Compound (SMILES): CN=C(S)Nc1ccc2nc(C)c(C)nc2c1
InChIKey: DFMCRUCOXYLFMY-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.34, ALogP 2.57, HBA 3, HBD 2, PSA 50.17, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1
InChIKey: RHQNHNCJJDZFBL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.35, ALogP 2.71, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccc(OC)c2)cc1
InChIKey: PVRMECHXTNURKJ-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 328.48, ALogP 4.94, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc(O)c1Cc1cccc2ccccc12
InChIKey: WIUNFEVZGHNWSS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.45, ALogP 2.99, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2oc2ccccc23)C1.Cl
InChIKey: CVOWQJKFXSJDME-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 325.37, ALogP 3.16, HBA 6, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): COc1ccccc1CNCC(=O)NCc1ccc(C)cc1.O=C(O)C(=O)O
InChIKey: DSWKZOJCTJGGAW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1
InChIKey: KZCLRHRVXVAKDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.43, ALogP 4.43, HBA 5, HBD 0, PSA 59.23, QED 0.46
Compound (SMILES): COC(=O)c1cc(-c2ccc(C)cc2)[nH]n1
InChIKey: QQBASWCUEOBWNQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 2.17, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)cc1
InChIKey: SBXFAGBYOQZAKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.43, ALogP 4.12, HBA 4, HBD 1, PSA 68.54, QED 0.76
Compound (SMILES): CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3OC)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: LVQRWEFGKMWJOF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.01, ALogP 4.06, HBA 9, HBD 1, PSA 100.27, QED 0.27
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S+]3[O-])C1
InChIKey: BDCQVJBDZRVSHT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 529.71, ALogP 5.11, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3Cl)CC2)c2cc(C)ccc2O1
InChIKey: FBIVWIDWLTUGBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.01, ALogP 4.82, HBA 3, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIKey: HDIUBWIHROXLKP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.46, ALogP 3.13, HBA 8, HBD 1, PSA 91.16, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: XPTWRFXBXFWANW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.55, ALogP 3.94, HBA 8, HBD 1, PSA 74.09, QED 0.7
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)CC1CCCO1
InChIKey: DNRLAUQAEHDHHS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.95, ALogP 4.3, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): Cc1ccc(N=C(S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: ZSXIKEGUNOZZJM-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 430.79, ALogP 4.94, HBA 2, HBD 3, PSA 53.49, QED 0.21
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIKey: DIQVBERMZCZBOH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.4, ALogP 3.38, HBA 7, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: ZQURPMWENBPUMK-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 337.49, ALogP 5.14, HBA 4, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: IXVONMSZXRKCEB-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 305.36, ALogP 1.72, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc2c(s1)CCc1ccccc1-2
InChIKey: XQPOWFAQGLPBMX-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.39, ALogP 4.39, HBA 5, HBD 1, PSA 63.33, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccn6)CC5)(O4)C3C2=O)cc1
InChIKey: OGTKHKVLRCMZLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.6, ALogP 2.31, HBA 6, HBD 1, PSA 78.34, QED 0.23
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(c1ccccc1)c1nnc(-c2ccccc2Cl)o1
InChIKey: WITRQPKEOLNDTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.33, ALogP 6.56, HBA 5, HBD 1, PSA 60.18, QED 0.37
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1
InChIKey: ICAVJRLMNLXZFT-PTNGSMBKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.49, ALogP 3.71, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): COc1cc(NC(=O)Cn2nnc(-c3ccncc3)n2)cc(OC)c1
InChIKey: CPNCFLLZPJNJGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.34, ALogP 1.39, HBA 8, HBD 1, PSA 104.05, QED 0.72
Compound (SMILES): O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCOCC1
InChIKey: KXTBOHRVIRNSTE-OXJNMPFZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.45, ALogP 1.78, HBA 7, HBD 1, PSA 86.69, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIKey: WTCOWVDNYUVILS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.39, ALogP 5.51, HBA 5, HBD 3, PSA 100.19, QED 0.46
Compound (SMILES): CCCc1c(NC(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1
InChIKey: KSAULELCQFCLCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.39, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1
InChIKey: SSFOKALIBRZBAB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 3.45, HBA 5, HBD 0, PSA 53.74, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)C(=O)C1
InChIKey: VGZWLMHFXYHTGL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.5, ALogP 4.61, HBA 5, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): C=CCNC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O
InChIKey: PETKYCBFGPNMMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.41, ALogP 3.73, HBA 5, HBD 2, PSA 92.43, QED 0.49
Compound (SMILES): CCC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1
InChIKey: MVUNQBBFRYTTNL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.39, ALogP 3.79, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(c1cnn(-c2nc3ccccc3s2)c1)c1ccccc1O
InChIKey: HHNKOCBSFHEONB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 321.36, ALogP 3.42, HBA 6, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: GIDZPTJRIPFXDM-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 348.36, ALogP 2.78, HBA 6, HBD 1, PSA 93.9, QED 0.56
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3cccs3)cnc2c1
InChIKey: GRSFIXQHFXNEQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: LDUQIFNJWMVMQZ-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 298.41, ALogP 3.44, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1Cl)c1ccncc1
InChIKey: RONHGXCUHXXJSB-AATRIKPKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 2.82, HBA 4, HBD 2, PSA 75.07, QED 0.4
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)Nc2ccc(C)c(C)c2)n[nH]1
InChIKey: KGUYGVPLNVGOHT-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 3.83, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1CC1CCCO1
InChIKey: DYLXBHOFEFCYKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.57, ALogP 4.99, HBA 8, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): CCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIKey: GYSIMHAPUDUGFS-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 433.52, ALogP 5.71, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CC(C)c1onc(C(=O)NCCc2ccccc2)c1[N+](=O)[O-]
InChIKey: INQCYKSMNBYODH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.32, ALogP 2.68, HBA 5, HBD 1, PSA 98.27, QED 0.65
Compound (SMILES): COCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1
InChIKey: MKBXYVIVKHASKA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.51, ALogP 2.84, HBA 7, HBD 0, PSA 77.27, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3s2)cc1
InChIKey: PCAQPYAFDPGOTK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 2.52, HBA 4, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O
InChIKey: RZIFQCBFKYQYCX-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 380.47, ALogP 3.25, HBA 6, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1
InChIKey: AXHORYJGDBVDII-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  30831 nM (pChEMBL 4.511000156402588)
Descriptors: MW 349.4, ALogP 4.54, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIKey: GRSXOHKPWKAOEP-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 392.48, ALogP 4.03, HBA 6, HBD 2, PSA 88.32, QED 0.66
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccccn1
InChIKey: SUALPVNOMNHGST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.39, ALogP 3.1, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/C=C/Nc2ccccc2)C1=O
InChIKey: QRTMCECGDOUPPM-ONRCZQTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.31, ALogP 1.8, HBA 4, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2)cs1
InChIKey: RZYIKPGRKYYMJB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.31, ALogP 5.24, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: ZKHMWPAAYBGYRT-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 424.83, ALogP 3.86, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(N)c1=O
InChIKey: MPSXKTHNBAZTAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.95, ALogP -0.06, HBA 9, HBD 1, PSA 131.49, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccc(F)cc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: SVQMAALLNGJSOH-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.42, ALogP 2.69, HBA 6, HBD 3, PSA 122.6, QED 0.34
Compound (SMILES): CCCc1ccc2oc(C(=O)NCCc3nc(C(=O)OCC)cs3)c(C)c2c1
InChIKey: VXFMXZMVXGUQJE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.5, ALogP 4.3, HBA 6, HBD 1, PSA 81.43, QED 0.57
Compound (SMILES): Cc1ccc(O)c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1
InChIKey: PXXODVOUMGFMKN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.32, ALogP 2.97, HBA 4, HBD 2, PSA 70.92, QED 0.86
Compound (SMILES): COc1ccccc1C1C(C(=O)NCc2ccccc2)=C(C)Nc2ncnn21
InChIKey: XHMCLPKNFXIPJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.43, ALogP 2.89, HBA 6, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N(Cc3cccs3)C(C)C)c2)on1
InChIKey: JMSSNRIZGHGXDZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.53, ALogP 4.62, HBA 5, HBD 0, PSA 63.41, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C
InChIKey: RBRUMPCINOYADS-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 343.45, ALogP 3.86, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CC(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIKey: ORSOXQDXRGYNED-ACAGNQJTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.18, ALogP 3.96, HBA 4, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1C
InChIKey: OBBKLZYJMJTLMH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.36, ALogP 2.78, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: WXCYSELIPHNJHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.24, ALogP 2.92, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1
InChIKey: CJZHZCNJEDKOJV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.31, ALogP 1.48, HBA 8, HBD 0, PSA 106.19, QED 0.49