lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\Nc1ccc(Cl)nn1)c1ccccc1O
InChIKey: NUXKXQORMGPFOR-RIYZIHGNSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.7, ALogP 2.67, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: IPLPOYZPAMEUAD-VOTSOKGWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: DCDLFGXPYYWDOP-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)c1ccc(Cl)cc1
InChIKey: QUDIMOJJCXWWTJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.8, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): NC(CSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VUGRSCSBFOUEBX-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 439.58, ALogP 5.79, HBA 3, HBD 2, PSA 63.32, QED 0.34
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: DMOAENIHGHCOIS-VULFUBBASA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 510.06, ALogP 5.09, HBA 4, HBD 3, PSA 89.59, QED 0.21
Compound (SMILES): CN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: QMNXYQSWARZBQR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 326.78, ALogP 3.76, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1
InChIKey: NZNQLLYFUKYWPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  321 nM (pChEMBL 6.493000030517578)
Descriptors: MW 385.46, ALogP 1.85, HBA 7, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2ccccc2s1
InChIKey: REVZYRDPYGXHCC-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 434.57, ALogP 4, HBA 5, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1
InChIKey: YHOJEDMEPQJUIJ-FSJBWODESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 453.51, ALogP 1.63, HBA 11, HBD 2, PSA 149.58, QED 0.38
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ILGJOYTVNFAJKP-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 535.19, ALogP 6.26, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: APEFQZVHQYCSTG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.22, HBA 5, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: NTQBCZPFTAELGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.58, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1
InChIKey: CTSNHMQGVWXIEG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67508 nM (pChEMBL 4.171000003814697)
Descriptors: MW 334.79, ALogP 2.67, HBA 5, HBD 2, PSA 97.97, QED 0.72
Compound (SMILES): CN(C)c1cc(NN=Cc2ccco2)nc(N(C)C)n1
InChIKey: CNYBDQYBKLTMQK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 274.33, ALogP 1.65, HBA 7, HBD 1, PSA 69.79, QED 0.66
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc1
InChIKey: WULSRRUSRPOURJ-JWGURIENSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 480.59, ALogP 3, HBA 5, HBD 1, PSA 91.72, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: ARYHJBYBIWXGDE-CMDGGOBGSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3ccc(F)cc3)sc2c(=O)n1C
InChIKey: SGTYLTCIANIYFB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 360.46, ALogP 3.16, HBA 6, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1cccc(F)c1
InChIKey: MPMIVYRDVLZBTA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  107 nM (pChEMBL 6.9710001945495605)
Descriptors: MW 411.48, ALogP 2.61, HBA 4, HBD 3, PSA 82.16, QED 0.58
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1
InChIKey: ZSBAVHLUFCKSFU-BJKOFHAPSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8617 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.58, ALogP 3.85, HBA 8, HBD 2, PSA 88.33, QED 0.42
Compound (SMILES): OC(c1cc(F)cc(Cl)c1)c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: KUVNZUXWVQZCDJ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2448 nM (pChEMBL 5.611000061035156)
Descriptors: MW 352.8, ALogP 5.1, HBA 2, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: MKBGYFXAGRYPIX-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 314.77, ALogP 3.06, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChIKey: TUHFYDGLBUXMEC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 305.34, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: KNGKIHNYFTWZAF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.29, ALogP 4.94, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1nnc(N)s1
InChIKey: LUODZMUZNLOGRQ-FRKPEAEDSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 314.37, ALogP 1.6, HBA 6, HBD 3, PSA 109.05, QED 0.5
Compound (SMILES): CCCCOC(=O)C1C(C)=Nc2ncnn2C1c1cccc(OC)c1OC
InChIKey: XEGGZNIJBOUOJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.43, ALogP 2.95, HBA 8, HBD 0, PSA 87.83, QED 0.55
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCCCC2)ccc2ccccc12
InChIKey: BHQMZYFPNOMHJJ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1010 nM (pChEMBL 5.995999813079834)
Descriptors: MW 317.43, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: XKYROLPIONQLOC-RMKNXTFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76182 nM (pChEMBL 4.118000030517578)
Descriptors: MW 446.56, ALogP 3.22, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HMLFMEWLMCPIPK-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: GOYZURAYKXYTMS-KPKJPENVSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.33, ALogP 4.61, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): NC(Cc1ccc(Cl)cc1)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: SHLFHGPJSLTUOV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4071 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.88, ALogP 4.68, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): Cc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: VIZMSZAJWUXUMX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4C3=O)c[nH]c12
InChIKey: ICIRDDJIMKYEMQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 332.36, ALogP 3.21, HBA 3, HBD 1, PSA 70.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1
InChIKey: QLNOPHDWPSAMRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.32, ALogP 0.03, HBA 4, HBD 1, PSA 97.54, QED 0.79
Compound (SMILES): CC(=O)c1cccc(OC(=O)Oc2cccc(C(C)=O)c2)c1
InChIKey: CWPPQUGMQRWFTE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6110 nM (pChEMBL 5.214000225067139)
Descriptors: MW 298.29, ALogP 3.67, HBA 5, HBD 0, PSA 69.67, QED 0.49
Compound (SMILES): Cc1cc(N2CCCC2)nc2c(C)cccc12.O=C(O)C(F)(F)F
InChIKey: LTPNHMQXSYSBNE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: IQYMUKSABVGAII-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.45, ALogP 4.53, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: XCNPRUCFJVGKQM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 244.31, ALogP 3.67, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: GKZWXYBILZRPKZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8470 nM (pChEMBL 5.072000026702881)
Descriptors: MW 411.81, ALogP 6.14, HBA 3, HBD 0, PSA 41.09, QED 0.41
Compound (SMILES): O=C1NN(CCO)C(=S)Nc2ccccc21
InChIKey: OAOCLVOKRNAIRD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 237.28, ALogP 0.34, HBA 3, HBD 3, PSA 64.6, QED 0.65
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCCC1=CCCCC1
InChIKey: MFNHOXMUXZEVAG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HIMZKRKANIVDNR-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.51, ALogP 3.27, HBA 4, HBD 3, PSA 85.92, QED 0.47
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c1C#N
InChIKey: PNQYEDGVPBHVBT-PGGKNCGUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 456.3, ALogP 3.18, HBA 6, HBD 2, PSA 112.39, QED 0.42
Compound (SMILES): CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: SMSMVSXPHNZVRC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 360.44, ALogP 2.54, HBA 5, HBD 0, PSA 76.45, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc1
InChIKey: FDJLPSYPQBUVEW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 487.63, ALogP 4.64, HBA 6, HBD 2, PSA 78.74, QED 0.25
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: VTWDFJRCADVEKR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 370.25, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: XRFHLKOIZINXDN-MTJSOVHGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 491.47, ALogP 6.72, HBA 6, HBD 0, PSA 81.17, QED 0.27
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(CNC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1
InChIKey: ZYBMNKSSGBWGGK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 359.39, ALogP 3.63, HBA 4, HBD 2, PSA 87.99, QED 0.42
Compound (SMILES): Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: IPLPOYZPAMEUAD-VOTSOKGWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): NC(CSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VUGRSCSBFOUEBX-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 439.58, ALogP 5.79, HBA 3, HBD 2, PSA 63.32, QED 0.34
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: DMOAENIHGHCOIS-VULFUBBASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 510.06, ALogP 5.09, HBA 4, HBD 3, PSA 89.59, QED 0.21
Compound (SMILES): CN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: QMNXYQSWARZBQR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 326.78, ALogP 3.76, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ILGJOYTVNFAJKP-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 535.19, ALogP 6.26, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): CN(C)c1cc(NN=Cc2ccco2)nc(N(C)C)n1
InChIKey: CNYBDQYBKLTMQK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.33, ALogP 1.65, HBA 7, HBD 1, PSA 69.79, QED 0.66
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: ARYHJBYBIWXGDE-CMDGGOBGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChIKey: TUHFYDGLBUXMEC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.34, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1nnc(N)s1
InChIKey: LUODZMUZNLOGRQ-FRKPEAEDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 314.37, ALogP 1.6, HBA 6, HBD 3, PSA 109.05, QED 0.5
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HMLFMEWLMCPIPK-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: GOYZURAYKXYTMS-KPKJPENVSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.33, ALogP 4.61, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): NC(Cc1ccc(Cl)cc1)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: SHLFHGPJSLTUOV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2088 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.88, ALogP 4.68, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): Cc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: VIZMSZAJWUXUMX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  2030 nM (pChEMBL 5.692999839782715)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4C3=O)c[nH]c12
InChIKey: ICIRDDJIMKYEMQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 332.36, ALogP 3.21, HBA 3, HBD 1, PSA 70.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1
InChIKey: QLNOPHDWPSAMRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 9578 nM (pChEMBL 5.019999980926514)
Descriptors: MW 282.32, ALogP 0.03, HBA 4, HBD 1, PSA 97.54, QED 0.79
Compound (SMILES): Cc1cc(N2CCCC2)nc2c(C)cccc12.O=C(O)C(F)(F)F
InChIKey: LTPNHMQXSYSBNE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: IQYMUKSABVGAII-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 353.45, ALogP 4.53, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: XCNPRUCFJVGKQM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  20100 nM (pChEMBL 4.697000026702881)
Descriptors: MW 244.31, ALogP 3.67, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c1C#N
InChIKey: PNQYEDGVPBHVBT-PGGKNCGUSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 456.3, ALogP 3.18, HBA 6, HBD 2, PSA 112.39, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: VTWDFJRCADVEKR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 370.25, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: XRFHLKOIZINXDN-MTJSOVHGSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 491.47, ALogP 6.72, HBA 6, HBD 0, PSA 81.17, QED 0.27
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(CNC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1
InChIKey: ZYBMNKSSGBWGGK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 359.39, ALogP 3.63, HBA 4, HBD 2, PSA 87.99, QED 0.42
Compound (SMILES): Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: IPLPOYZPAMEUAD-VOTSOKGWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: DMOAENIHGHCOIS-VULFUBBASA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 510.06, ALogP 5.09, HBA 4, HBD 3, PSA 89.59, QED 0.21
Compound (SMILES): CN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: QMNXYQSWARZBQR-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 326.78, ALogP 3.76, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69