lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Binding constant for full-length MARK3
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding constant for full-length MEK1
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding constant for full-length MEK2
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Binding constant for full-length MEK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding constant for full-length MELK
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Binding constant for full-length MKNK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as dissociation constant
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC(=O)c1ccccc1
InChIKey: ZEFGTZXEESEHLU-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.39, ALogP 3.61, HBA 6, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(F)cc1
InChIKey: GMJISEIZOMPANJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.4, ALogP 4.11, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1
InChIKey: DKYOPQCZOIKEOD-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71475 nM (pChEMBL 4.145999908447266)
Descriptors: MW 530.55, ALogP 4.71, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HTUQHXVNLVDBBN-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.42, ALogP 4.45, HBA 5, HBD 0, PSA 72.64, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: RZBJBIDHOBSXEP-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.79, ALogP 5.17, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC(=O)c1ccccc1
InChIKey: ZEFGTZXEESEHLU-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.39, ALogP 3.61, HBA 6, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(F)cc1
InChIKey: GMJISEIZOMPANJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.4, ALogP 4.11, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1
InChIKey: DKYOPQCZOIKEOD-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71475 nM (pChEMBL 4.145999908447266)
Descriptors: MW 530.55, ALogP 4.71, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HTUQHXVNLVDBBN-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.42, ALogP 4.45, HBA 5, HBD 0, PSA 72.64, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: RZBJBIDHOBSXEP-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.79, ALogP 5.17, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc(SCc3ccncc3)c2C#N)cc(OC)c1OC
InChIKey: KUCLIJFLARCHBQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.49, ALogP 3.79, HBA 9, HBD 1, PSA 127.07, QED 0.55
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(OC)c1
InChIKey: WMRZCRRGWQURAJ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.45, ALogP 4.65, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): O=S(=O)(NCC(O)COCc1ccco1)c1cccs1
InChIKey: JGYNBZUWTGQZNY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 1.2, HBA 6, HBD 2, PSA 88.77, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: COXVTLYNGOIATD-YKSAKOAQSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1O
InChIKey: KRVBOHJNAFQFPW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1cc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)ccc1OCc1ccccc1
InChIKey: ZKQFSSGFXLHRKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.58, ALogP 5.08, HBA 7, HBD 0, PSA 78.94, QED 0.46
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(-n2ccnc2)c2ccccc21
InChIKey: WUBVJSYRHXOQIJ-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 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.25, ALogP 1.63, HBA 6, HBD 0, PSA 82.96, QED 0.52
Compound (SMILES): Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N
InChIKey: OYIAMBODMBMDGO-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: YGQUBOCWYGOXIE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: XUUCIYFOJPYKOI-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.33, ALogP 1.5, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)c1
InChIKey: KWYHXGUJQAMHJW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 75710 nM (pChEMBL 4.119999885559082)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 1, PSA 85.35, QED 0.16
Compound (SMILES): Cc1cc(O)ccc1Nc1nc2ccccc2nc1Nc1ccc(O)cc1C
InChIKey: FFAZSEDZKZUJFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 5.15, HBA 6, HBD 4, PSA 90.3, QED 0.37
Compound (SMILES): COc1ccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c(OC)c1
InChIKey: GZMTZUSNJFFPLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.44, ALogP 4.53, HBA 7, HBD 1, PSA 82.3, QED 0.52
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: DGUVSZRYMSTTGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.61, ALogP 4.43, HBA 6, HBD 0, PSA 68.09, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)c1
InChIKey: LTFMFZZHUKXPMV-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.49, ALogP 5.77, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)no1
InChIKey: PXIDZNHQAZVPHE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 32690 nM (pChEMBL 4.489999771118164)
Descriptors: MW 260.25, ALogP 2.01, HBA 5, HBD 1, PSA 73.59, QED 0.89
Compound (SMILES): CC(C)COC(=O)NCC12C=CC(O1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C12
InChIKey: GNHMVTNVKQLOBK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.85, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): COc1ccccc1-c1nc(-c2cccc(C)c2)no1
InChIKey: OQWLLCHAISGPKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Oc1cnnc(SCCc2ccccc2)n1
InChIKey: QAXYJUSPGKNJBF-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 233.3, ALogP 1.91, HBA 5, HBD 1, PSA 58.9, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: ZTWDOLCMYNFAIW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34, ALogP 3.77, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): COc1ccccc1-c1cnnc(S)n1
InChIKey: APSKKVOUINJWGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.27, ALogP 1.84, HBA 5, HBD 1, PSA 47.9, QED 0.78
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)C4CCCO4)ccc3o2)c1
InChIKey: FGCHSXIKNLFXNO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 3.92, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccccc23)CCC/C1=C\c1c[nH]c2ccccc12
InChIKey: RLLCDKHIGZPCSC-UNZYHPAISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.44, ALogP 5.87, HBA 1, HBD 2, PSA 48.65, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2c(SCc3ccc(Cl)cc3Cl)nc(N)nc21
InChIKey: MLXSKOFAXKBMOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.32, ALogP 4.66, HBA 6, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccccc1
InChIKey: DDGKCIUDGJMWBV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: SCADSUITEVTTIM-VAWYXSNFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 254.29, ALogP 3.7, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: BIMYXEOPJWEXBJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.47, ALogP 2.64, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(C)c2OC)c(C)c1
InChIKey: CAWNBJYOZYDWMF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 4.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCCO1
InChIKey: LNYMZHXVQVCWQT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 307.35, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1Cc1ccco1
InChIKey: BMDSAZDIDMDPRU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.09, HBA 9, HBD 1, PSA 102.33, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc4cc(C)ccc4cc3C#N)CC2)c(OC)c1
InChIKey: DPPMGTYRHWIGEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.48, ALogP 3.39, HBA 6, HBD 0, PSA 78.69, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c1
InChIKey: ZFKWFHMKVZEDEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 1.85, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
InChIKey: QDFIYGXGGRPMNS-ZHACJKMWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 3.81, HBA 6, HBD 0, PSA 96.86, QED 0.52
Compound (SMILES): c1cncc(-c2nc(N3CCCCCC3)c3ccccc3n2)c1
InChIKey: BPGAULGRSPDIQV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=C1CSC(=S)N1Cc1cccnc1
InChIKey: HVOPSRSIFJPCRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.31, ALogP 1.44, HBA 4, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1Nc1ccc(O)cc1
InChIKey: GHAWCFLBCAMCRI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  38240 nM (pChEMBL 4.416999816894531)
Descriptors: MW 245.24, ALogP 2.63, HBA 5, HBD 3, PSA 101.42, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1
InChIKey: VUXMBFOATLUHLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MIFFODLOBTVTMT-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  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 429.52, ALogP 2.35, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1
InChIKey: IEXGWTPHFQBNAJ-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1O
InChIKey: WWPIFOBKKAFENH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 251.35, ALogP 2.56, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2
InChIKey: BQTOYYBCAABKMG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 4.13, HBA 6, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): CCCc1cc2c(n1Cc1ccc(C)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: LGVGIRLAIAQSHE-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.64, ALogP 5.7, HBA 4, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1
InChIKey: MWFZDJLPWDCQIL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.26, ALogP 0.12, HBA 7, HBD 0, PSA 102.59, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: GTCIAVXOEODAPJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 0, PSA 57.26, QED 0.69
Compound (SMILES): O=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YBONEMWOTSDHME-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): Nc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: YWNXHTNWOQHFRL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2
InChIKey: VCFOJVZSNWAFNN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.25, ALogP 2.85, HBA 5, HBD 0, PSA 60.36, QED 0.79
Compound (SMILES): Cc1ccc(N(CC(O)COCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CURXKXUVNORFTO-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 415.51, ALogP 3.67, HBA 5, HBD 1, PSA 79.98, QED 0.58
Compound (SMILES): COc1ccc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2c1
InChIKey: JVYXBGSRHGYTMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.56, HBA 6, HBD 2, PSA 90.38, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1
InChIKey: MBQCDYMTQRDDJC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.34, ALogP 3.06, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1)OCO3
InChIKey: LYURDMGWTPAOKT-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.45, ALogP 3.07, HBA 6, HBD 2, PSA 92.89, QED 0.62
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccco1)C2=O
InChIKey: LTRVPABSHOFVKX-GHXNOFRVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 268.22, ALogP 2.44, HBA 4, HBD 1, PSA 84.58, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1
InChIKey: CAWINCZXAIGQHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1
InChIKey: QDWMHDLOJMTWKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1
InChIKey: DMYYZKNHMTYMIT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 2.71, HBA 5, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: LUUSGAAGAPNUQO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.59, ALogP 2.9, HBA 5, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1
InChIKey: BMAZWNMLRZHFMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 5.96, HBA 4, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: NBEACOBGMQOMRN-SUCZFMDKSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 399.43, ALogP 1.73, HBA 7, HBD 3, PSA 129.65, QED 0.52
Compound (SMILES): COc1ccc(N2Nc3[nH]nc(N)c3N2)cc1
InChIKey: KQEXOFJWJXAQLH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.25, ALogP 1.17, HBA 6, HBD 4, PSA 91.23, QED 0.62
Compound (SMILES): COc1cccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)c1
InChIKey: DJOUNRMDYOBEST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.75, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): Oc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIKey: XUNIJUAQFWUCRL-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 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: HCXDMPQALHNSEM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.91, ALogP 4.5, HBA 6, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIKey: MQKIFFMJLNMAJG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.32, ALogP 1.27, HBA 7, HBD 1, PSA 90.93, QED 0.66
Compound (SMILES): Cc1nn(-c2nnc(NC3CCCCC3)nn2)c(C)c1Br
InChIKey: VIWOUODEFPGMBW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.24, ALogP 2.58, HBA 7, HBD 1, PSA 81.41, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIKey: NEZQNIDHYDPLTN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.49, ALogP 5.15, HBA 3, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1
InChIKey: HNHWPRJLVVWHAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.46, ALogP 2.48, HBA 8, HBD 3, PSA 126.43, QED 0.51
Compound (SMILES): Br.COc1cccc(C(=O)Cn2c(=N)n(C)c3ccccc32)c1
InChIKey: PRJHTXBBOGFGGO-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  58400 nM (pChEMBL 4.234000205993652)
Descriptors: MW 295.34, ALogP 2.35, HBA 5, HBD 1, PSA 60.01, QED 0.75
Compound (SMILES): C=CCSc1nnc(CSc2nc(O)c3c4c(sc3n2)CCCC4)n1-c1ccccc1
InChIKey: LKYHCJUYKLEAQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.65, ALogP 5.43, HBA 9, HBD 1, PSA 76.72, QED 0.22
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: NGJWODCXMUHRGF-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C
InChIKey: GORNLTHDLLQRCG-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 420.56, ALogP 5.25, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1
InChIKey: VHBPRQZNWJIXDL-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.34, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: MCZARKFRNWUTMY-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 386.52, ALogP 3.84, HBA 6, HBD 0, PSA 50.08, QED 0.76
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: GLDVYORZZLDMMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2cccc(Br)c2)[nH]n1
InChIKey: HBIWZNFOGCRLEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccnc2ccccc12)c1cccs1
InChIKey: IGBRRMNMPOTMDP-BQYQJAHWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.34, ALogP 4.19, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VNCUTURSQHVXNR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.41, ALogP 2.96, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: QWWNNUPMYBPMLX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 414.4, ALogP 3.13, HBA 10, HBD 2, PSA 149.07, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  52800 nM (pChEMBL 4.2769999504089355)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: KTJQGFGPGFRUQR-KEBDBYFISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.43, ALogP 3.3, HBA 6, HBD 3, PSA 146.01, QED 0.37
Compound (SMILES): Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIKey: JUQPZRLQQYSMEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): Nc1nc(S)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: OCJSLYFNHADSHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 283.4, ALogP 3.38, HBA 4, HBD 2, PSA 51.8, QED 0.58