lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PSRGZWGUUYGZHY-LMOVPXPDSA-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  3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 507.43, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1
InChIKey: JGMYSMNZEXCIFF-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 487.58, ALogP 3.75, HBA 7, HBD 2, PSA 122.3, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1ccc([N+](=O)[O-])s1
InChIKey: ALGPNPPAHVDLJF-SSZFMOIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 3.86, HBA 8, HBD 1, PSA 111.26, QED 0.35
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12
InChIKey: PVPTVYCBQCQWGA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35882 nM (pChEMBL 4.445000171661377)
Descriptors: MW 301.34, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc2c1OCO2
InChIKey: RMKZQZPSKYPCPO-CIAFOILYSA-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 457.45, ALogP 1.23, HBA 12, HBD 1, PSA 136.71, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=CC=Cc2ccccc2)OC1=O
InChIKey: ABKIYVGPMWZYOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.54, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-]
InChIKey: ZLIHGZMWSRZWSI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35892 nM (pChEMBL 4.445000171661377)
Descriptors: MW 332.32, ALogP 1.82, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(-n4cnnn4)c3)sc2c1
InChIKey: SRPUYBSXJLLNNQ-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 336.38, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: IKWDMWZKQFMCAC-WOJGMQOQSA-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 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.62, HBA 3, HBD 2, PSA 49.41, QED 0.56
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCCC1
InChIKey: UQCZVQNILRQKFC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 420.56, ALogP 6.1, HBA 5, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Clc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1
InChIKey: XRFWWFIALBFPBK-LPYMAVHISA-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 437.33, ALogP 2.9, HBA 8, HBD 1, PSA 75.11, QED 0.57
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(Br)cs3)sc2c1
InChIKey: YACOSRXCKSEATK-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 395.35, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: NBYCYLBFMZPBGH-VJUOEERUSA-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 527.42, ALogP 3.63, HBA 5, HBD 0, PSA 76.15, QED 0.57
Compound (SMILES): Cc1n[nH]c(N)c1-c1ccc(Cl)cc1
InChIKey: PIYGPVNFVWLQAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant full length human His-tagged IKKalpha expressed in baculovirus expression system using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.66, ALogP 2.62, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): COc1cc(NCCCCC(C)N)c2nccc(C)c2c1.O=P(O)(O)O
InChIKey: RSXFNBYEJRRGCQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.41, ALogP 3.48, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): CSc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FXXRWRXJHMOCBU-DHZHZOJOSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.38, ALogP 4.33, HBA 5, HBD 1, PSA 59.15, QED 0.73
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: JMQPETNVGJOPFX-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 361.4, ALogP 2.36, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCn1ccc2ccccc21
InChIKey: VZMRTQBOIMDMBS-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 345.4, ALogP 3.43, HBA 3, HBD 2, PSA 66.89, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)c2cc3ncc(Br)cn3n2)sc2c1CCCC2
InChIKey: OUTAMSNSBVCHJR-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 402.28, ALogP 3.56, HBA 6, HBD 1, PSA 83.08, QED 0.71
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-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 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HQAPWAGCLOKTMM-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 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.77, ALogP 4.74, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Nc1nc(O)cc(N=Nc2ccc(O)cc2)n1
InChIKey: REZVRJZHTFIXDK-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 kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 231.22, ALogP 1.89, HBA 7, HBD 3, PSA 116.98, QED 0.68
Compound (SMILES): Cc1cccc(N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: XVOWEBAZMSTPSZ-WOJGMQOQSA-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 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): C(=N/Nc1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: LIFAGXWKNDHBKS-HZHRSRAPSA-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 325.42, ALogP 5.14, HBA 3, HBD 1, PSA 29.32, QED 0.4
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PSRGZWGUUYGZHY-LMOVPXPDSA-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  42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 507.43, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1
InChIKey: JGMYSMNZEXCIFF-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 487.58, ALogP 3.75, HBA 7, HBD 2, PSA 122.3, QED 0.43
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-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 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc2c1OCO2
InChIKey: RMKZQZPSKYPCPO-CIAFOILYSA-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 457.45, ALogP 1.23, HBA 12, HBD 1, PSA 136.71, QED 0.38
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(-n4cnnn4)c3)sc2c1
InChIKey: SRPUYBSXJLLNNQ-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 336.38, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: IKWDMWZKQFMCAC-WOJGMQOQSA-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 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 265.32, ALogP 3.62, HBA 3, HBD 2, PSA 49.41, QED 0.56
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCCC1
InChIKey: UQCZVQNILRQKFC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. Confirmatory FRET assay using full length substrates for Botulinum neurotoxin light chain A protease, with Powder Set01. (Class of assay: confirmatory) 
Measurement: EC50  6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 420.56, ALogP 6.1, HBA 5, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Clc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1
InChIKey: XRFWWFIALBFPBK-LPYMAVHISA-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 437.33, ALogP 2.9, HBA 8, HBD 1, PSA 75.11, QED 0.57
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): COc1cc(NCCCCC(C)N)c2nccc(C)c2c1.O=P(O)(O)O
InChIKey: RSXFNBYEJRRGCQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 287.41, ALogP 3.48, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Nc1nc(O)cc(N=Nc2ccc(O)cc2)n1
InChIKey: REZVRJZHTFIXDK-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  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 231.22, ALogP 1.89, HBA 7, HBD 3, PSA 116.98, QED 0.68
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-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 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-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 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-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 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 10364 nM (pChEMBL 4.980000019073486)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53