lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: ZECFPGIWQUBGSO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 259.26, ALogP 1.44, HBA 5, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: ZYJGLONBENFYDK-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 436.6, ALogP 4.51, HBA 6, HBD 2, PSA 73.39, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: ARRJDAAWXQRBKY-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 399.41, ALogP 4.69, HBA 6, HBD 1, PSA 86.48, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)c1OC
InChIKey: ATMILWIMKCVBAN-FMIVXFBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.45, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIKey: XIQFIGDBAIPLCI-FQEVSTJZSA-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 = 56100.9 nM (pChEMBL 4.25)
Descriptors: MW 587.67, ALogP 3.97, HBA 9, HBD 4, PSA 177.81, QED 0.16
Compound (SMILES): COc1cccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)c1
InChIKey: YIHYHDHWBNQFDF-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.35, ALogP 3.41, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): C#CCSc1nncn1C(=O)/C=C/c1ccccc1
InChIKey: ZZEMRLVZULCKAZ-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.33, ALogP 2.36, HBA 5, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: PHLSBOHMJKEABJ-KALPRAJFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.49, ALogP 4.39, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cc2ccccc2o1
InChIKey: NAZWMGNYMJBXAY-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 277.28, ALogP 3.56, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): COCCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NFUJGOZDIOCGFZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 2.92, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1OC
InChIKey: SJQFUGHLSKTHRI-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.5, ALogP 3.74, HBA 7, HBD 0, PSA 75.99, QED 0.34
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)c(OC)c3OC)no2)cc1
InChIKey: MGJPORYQCXGBGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.55, ALogP 4.45, HBA 7, HBD 1, PSA 92.05, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(Cl)c1
InChIKey: BVJVZKQFDVHEOM-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.72, ALogP 2.52, HBA 4, HBD 1, PSA 77.57, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIKey: XHWCPEPMJFTJTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.33, ALogP 3.08, HBA 7, HBD 1, PSA 110.78, QED 0.66
Compound (SMILES): CN(C)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1
InChIKey: IWYNTCCGMIJIET-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 298.35, ALogP 1.09, HBA 6, HBD 0, PSA 52.17, QED 0.71
Compound (SMILES): C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1
InChIKey: AIBBGJJMTONBBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 346.46, ALogP 4.6, HBA 5, HBD 0, PSA 54.5, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1
InChIKey: SWZMKMTXZAWLIK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.42, ALogP 2.35, HBA 5, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)n1
InChIKey: YUCYFAFHQGXACN-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 371.42, ALogP 3.4, HBA 7, HBD 1, PSA 94.32, QED 0.68
Compound (SMILES): CCOC(=O)CCSCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1
InChIKey: JTIQDAMONPTQGV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.57, ALogP 4.42, HBA 6, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): COc1cccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(N)=O)c1
InChIKey: BSRNYSCINBUSSS-FBMGVBCBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.42, ALogP 3.17, HBA 7, HBD 2, PSA 131.28, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)c1
InChIKey: OBKRGNXZDMQJIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(Cl)cc2)cc1
InChIKey: FMYPUUAXYVLJDH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(C)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: NCGCWBMUURQNEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.49, ALogP 3.37, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: TZANQZLDBSFESJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.92, ALogP 3.46, HBA 5, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: JLKPGLWLONIGGN-SDNWHVSQSA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 249.32, ALogP 3.21, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCCCSC3CCCCC3)CC2)cc2sccc21
InChIKey: PIQZRWDDNTVPDX-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 461.7, ALogP 5.15, HBA 5, HBD 1, PSA 54.34, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)c(C)c1
InChIKey: PLWIECACBRRSCT-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 447.56, ALogP 4.56, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1
InChIKey: KWHQMDCQGGHVJP-PJABCKPXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.28, ALogP 4.09, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)N(CCN(C)C)Cc2cccs2)c(C)c1
InChIKey: VHTGDWPHWBLKIS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 347.55, ALogP 4.35, HBA 3, HBD 1, PSA 18.84, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1n[nH]cc1CC2
InChIKey: WLOZQAGIDQYAQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.32, ALogP 2.31, HBA 3, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1
InChIKey: RIFLDPZVUHDPNA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.19, ALogP 1.87, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1
InChIKey: XQRSXNVBOLGUNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 5759.1 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 1, PSA 61.35, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)CCC3)c1
InChIKey: IGRDWHBHFLHIQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.34, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1
InChIKey: NMOUFWYMZLBNPJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.64, ALogP 4.16, HBA 6, HBD 0, PSA 75.51, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: CKONODUUMMUNGA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.27, ALogP 2.63, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
InChIKey: FRZVNPIKTAAYPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.53, ALogP 3.7, HBA 8, HBD 1, PSA 95.34, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(C)cc3)s2)cc1
InChIKey: GEJSFIUFYRDNEA-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 4.04, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2)s1
InChIKey: FMOKLOIMDVGFMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 4.79, HBA 7, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cl.Nc1nc(C2C(=O)CCCC2=O)cs1
InChIKey: WRSMNDWWCPVLKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.26, ALogP 1.13, HBA 5, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIKey: GFBPVKIACSQGSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 3.91, HBA 6, HBD 0, PSA 75.6, QED 0.68
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: ZRCCDSAAMJJQCI-FLGOTCTISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.38, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCN1CCN(C(c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIKey: PMNWGMNJCRIDQV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.61, ALogP 4.74, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O
InChIKey: UNBZOCBBNUFZOI-NTEUORMPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.81, ALogP 2.62, HBA 7, HBD 1, PSA 96.78, QED 0.64
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: QHTKIEIVQINSJF-PJEZACDQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.33, ALogP 4.44, HBA 5, HBD 0, PSA 70.83, QED 0.4
Compound (SMILES): c1ccc(-c2cc3nccc(-c4ccccn4)n3n2)cc1
InChIKey: ICAACXCIZNOMIX-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): OCc1ccc(O)c2ncccc12
InChIKey: ZBNACESDSSHENJ-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 175.19, ALogP 1.43, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1
InChIKey: JERBRYIATPMHHE-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 364.4, ALogP 3.16, HBA 5, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIKey: TWZALWCBTFZPCQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.56, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: KPABNCNZBWNRSC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1
InChIKey: SZOZFUVAGXKUBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.1, ALogP 4.28, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: WKXGGFCOIKORMM-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 360.41, ALogP 3.51, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1cc2[nH]c3c(c[n+](C)c4ccccc34)c2cc1C.[I-]
InChIKey: XOPOYECQYINKEO-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 261.35, ALogP 3.92, HBA 0, HBD 1, PSA 19.67, QED 0.46
Compound (SMILES): Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)cc1
InChIKey: KIDBBOFKXJCOCK-WJDWOHSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.4, ALogP 4.01, HBA 5, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C(=N)N12
InChIKey: CQWDVEJGEUPBFS-QBIJJOOHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.4, ALogP 3.55, HBA 6, HBD 1, PSA 104.59, QED 0.5
Compound (SMILES): COc1ccc(N=Nc2cc(C)c(O)c(CN3CCCCC3)c2)cc1
InChIKey: ZKVYNTLHODDHIF-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 339.44, ALogP 5.11, HBA 5, HBD 1, PSA 57.42, QED 0.77
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1c[nH]nc1-c1ccccc1)c1ccccc1
InChIKey: CKFLUYPNIJYQSN-LDADJPATSA-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 342.4, ALogP 3.86, HBA 3, HBD 2, PSA 81.57, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIKey: PPETXUUELUSVHS-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 309.37, ALogP 4.12, HBA 3, HBD 1, PSA 55.37, QED 0.74
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccccn4)nc3)[nH]c2cc1C
InChIKey: DYYUAWRNKOGENE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.46, ALogP 4.93, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIKey: WTDKUJWVEBPSIW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)c3nncn3c2c1
InChIKey: XEYOWLVKDVCITP-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 452.47, ALogP 3.06, HBA 8, HBD 0, PSA 96.84, QED 0.39
Compound (SMILES): CCc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIKey: BVQQYNJXBRAYGG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.39, ALogP 3.11, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)cc12
InChIKey: GDNTZTOIONSNHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.53, ALogP 4.83, HBA 4, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): Cc1nn2c(c1-c1ccccc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: QNSRLWXHVYCDBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.43, ALogP 5.57, HBA 4, HBD 0, PSA 43.32, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCc2ccccc21
InChIKey: HZNJZXDUXCEMRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 2.65, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIKey: LPKSQMIIMDPLLF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.29, ALogP 1.25, HBA 2, HBD 2, PSA 69.6, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(Cl)s3)c12
InChIKey: QNJXDMCDSAPKON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.95, ALogP 4.19, HBA 7, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): Cc1cc2cc(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)c(O)nc2cc1C
InChIKey: WCTBDMYGSHFUEL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.58, ALogP 4.26, HBA 8, HBD 1, PSA 89.19, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)on2)cc1
InChIKey: TUKVDZFQAHSSHK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.35, ALogP 3.9, HBA 6, HBD 2, PSA 91.07, QED 0.74
Compound (SMILES): OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIKey: YAPHWQFSXRJHAD-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 419.71, ALogP 4.42, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: GUTHIXWGJHPZKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.51, ALogP 4.36, HBA 7, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1
InChIKey: RZKJJJGXPVYJKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C
InChIKey: FCJRQMCRMRWABV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 3.53, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C
InChIKey: RYYXAUPBMYZAKG-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 299.41, ALogP 4.21, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/N1CCCc2ccccc21
InChIKey: MNFWQASJLJPACM-SAPNQHFASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O
InChIKey: DRTNEMOLKLVAML-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 416.45, ALogP 3.52, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: FPTRIRLZNAUFJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 4.11, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: YLNHOUUJLKNPFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(OC)c1
InChIKey: UJTKPRROZALPSD-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 2, PSA 86.47, QED 0.89
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(F)cc1
InChIKey: ZCDIJGKQRUZYPP-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.37, ALogP 4.12, HBA 5, HBD 0, PSA 57.12, QED 0.58
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: TXMBUYMROYEJQC-SAPNQHFASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.91, ALogP 4.94, HBA 6, HBD 1, PSA 92.96, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1
InChIKey: FFGHSFKXZWSLNL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.44, ALogP 4.18, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)C(C)C)cc2)cc1
InChIKey: GDTXUEISIGTSKV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.65, ALogP 4.92, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: GGELKXVVOOVMHD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.85, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2
InChIKey: KLSSRSFUZAHREQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.4, ALogP 2.58, HBA 7, HBD 1, PSA 95.97, QED 0.72
Compound (SMILES): CCCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: YLQDDZPDBBXCHC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.47, ALogP 4.5, HBA 4, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): COc1ccc(N=Nc2[nH]c3ccc(C)cc3c2O)cc1
InChIKey: VKVDQOAZEBMDRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.31, ALogP 4.61, HBA 4, HBD 2, PSA 69.97, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccccc4C)S(C)(=O)=O)cc3)sc2c1
InChIKey: VSLHHVHNJZKHJC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: PUEXCUHMONZMHG-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 394.43, ALogP 4.15, HBA 6, HBD 0, PSA 65.1, QED 0.28
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OCC
InChIKey: IULJJIUOFBTKTH-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 391.54, ALogP 3.73, HBA 6, HBD 1, PSA 59.49, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1
InChIKey: APVKJTYNBUKNKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 524.67, ALogP 4.45, HBA 7, HBD 1, PSA 91.84, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2cccnc12
InChIKey: FCZPXTFETFVWJQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.54, ALogP 3.59, HBA 5, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): O=C(NCc1ccccn1)c1coc(=O)c(Br)c1
InChIKey: PPNUKXVAZVXWOO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.12, ALogP 1.73, HBA 4, HBD 1, PSA 72.2, QED 0.94