lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1Cl
InChIKey: VFCMTPJMDJVWMH-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 389.86, ALogP 3.75, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): Fc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: GDVXBXRWLCQFNJ-ZVHZXABRSA-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 343.41, ALogP 5.27, HBA 3, HBD 1, PSA 29.32, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1
InChIKey: NVOXCOFCPZJSKO-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 437.97, ALogP 4.54, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c2c1C(c1ccc(OC)cc1)(C(F)(F)F)N/C(=N\c1ccc(C)cc1)O2
InChIKey: RVWMLMKRZYXLHK-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 536.51, ALogP 5.45, HBA 7, HBD 1, PSA 86.97, QED 0.34
Compound (SMILES): CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
InChIKey: RZDJJWQUCPCDTP-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 388.5, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1
InChIKey: DTBBYQOWPCLNFI-VCHYOVAHSA-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 425.49, ALogP 5.49, HBA 5, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)c1nc2ccccc2s1
InChIKey: JZBMCLBFZNFOJY-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 431.58, ALogP 4.3, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): COCc1c(C(=O)Nc2nc3ccc(C)cc3s2)sc2cccc(F)c12
InChIKey: SYQDAQMLOUYVSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 386.47, ALogP 5.36, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O
InChIKey: PGHSKTKIQIBATG-ZAAWVBGYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  7620 nM (pChEMBL 5.118000030517578)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)C(C#N)=C(N)O2
InChIKey: SUVYRQXFEPVYTA-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 394.38, ALogP 4, HBA 6, HBD 1, PSA 86.09, QED 0.72
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(C(C)C)cc4s3)cc2)C1
InChIKey: XLMMLQBXSMDFBT-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 471.65, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): COc1cc(CN2c3ccccc3C(=O)CS2(=O)=O)cc(OC)c1
InChIKey: DOYAFDHFPWULLP-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 347.39, ALogP 2.24, HBA 5, HBD 0, PSA 72.91, QED 0.85
Compound (SMILES): Fc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: UDJPONGMKOTMMB-VCHYOVAHSA-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 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 253.28, ALogP 3.75, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccsc1
InChIKey: OEDQBYNDANPZDQ-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Ic1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: GXGRRRODINOPHB-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 374.18, ALogP 4.51, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CTXIVQGCXFTTEO-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 400.89, ALogP 3.26, HBA 5, HBD 2, PSA 68.06, QED 0.66
Compound (SMILES): Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIKey: OORLZFUTLGXMEF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.2, ALogP 2.42, HBA 6, HBD 1, PSA 85.99, QED 0.87
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCCCCCCCCCC1NC(N)=NC(CCCO)=C1C(=O)OC
InChIKey: BWFIOIDJTVTWPS-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 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 367.53, ALogP 3.39, HBA 6, HBD 3, PSA 96.94, QED 0.32
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO)C(F)(F)F
InChIKey: AMEQBBSTQFLCDZ-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  2890 nM (pChEMBL 5.539000034332275)
Descriptors: MW 385.69, ALogP 3.96, HBA 5, HBD 2, PSA 104.83, QED 0.4
Compound (SMILES): CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2
InChIKey: WOZMESKINFTDJM-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 331.36, ALogP 1.63, HBA 8, HBD 1, PSA 102.06, QED 0.83
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 8862 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
InChIKey: OADKNQYHZBAGPD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  99700 nM (pChEMBL 4.000999927520752)
Descriptors: MW 322.25, ALogP 1.8, HBA 6, HBD 1, PSA 111.68, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1Cl
InChIKey: VFCMTPJMDJVWMH-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.86, ALogP 3.75, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): Fc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: GDVXBXRWLCQFNJ-ZVHZXABRSA-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 343.41, ALogP 5.27, HBA 3, HBD 1, PSA 29.32, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1
InChIKey: NVOXCOFCPZJSKO-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 437.97, ALogP 4.54, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c2c1C(c1ccc(OC)cc1)(C(F)(F)F)N/C(=N\c1ccc(C)cc1)O2
InChIKey: RVWMLMKRZYXLHK-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 536.51, ALogP 5.45, HBA 7, HBD 1, PSA 86.97, QED 0.34
Compound (SMILES): CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
InChIKey: RZDJJWQUCPCDTP-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.5, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1
InChIKey: DTBBYQOWPCLNFI-VCHYOVAHSA-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 425.49, ALogP 5.49, HBA 5, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)c1nc2ccccc2s1
InChIKey: JZBMCLBFZNFOJY-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 431.58, ALogP 4.3, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): COCc1c(C(=O)Nc2nc3ccc(C)cc3s2)sc2cccc(F)c12
InChIKey: SYQDAQMLOUYVSA-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 386.47, ALogP 5.36, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)C(C#N)=C(N)O2
InChIKey: SUVYRQXFEPVYTA-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 394.38, ALogP 4, HBA 6, HBD 1, PSA 86.09, QED 0.72
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(C(C)C)cc4s3)cc2)C1
InChIKey: XLMMLQBXSMDFBT-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 471.65, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): Fc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: UDJPONGMKOTMMB-VCHYOVAHSA-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 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 253.28, ALogP 3.75, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccsc1
InChIKey: OEDQBYNDANPZDQ-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Ic1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: GXGRRRODINOPHB-ZHACJKMWSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.18, ALogP 4.51, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCCCCCCCCCC1NC(N)=NC(CCCO)=C1C(=O)OC
InChIKey: BWFIOIDJTVTWPS-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 367.53, ALogP 3.39, HBA 6, HBD 3, PSA 96.94, QED 0.32
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 8791 nM (pChEMBL 5.059999942779541)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1Cl
InChIKey: VFCMTPJMDJVWMH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 389.86, ALogP 3.75, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
InChIKey: RZDJJWQUCPCDTP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49756 nM (pChEMBL 4.302999973297119)
Descriptors: MW 388.5, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCCCCCCCCCC1NC(N)=NC(CCCO)=C1C(=O)OC
InChIKey: BWFIOIDJTVTWPS-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 367.53, ALogP 3.39, HBA 6, HBD 3, PSA 96.94, QED 0.32
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-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 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
InChIKey: RZDJJWQUCPCDTP-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 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 388.5, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCCCCCCCCCC1NC(N)=NC(CCCO)=C1C(=O)OC
InChIKey: BWFIOIDJTVTWPS-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 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 367.53, ALogP 3.39, HBA 6, HBD 3, PSA 96.94, QED 0.32
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](C(N)=O)CC4)c3n2)cc1
InChIKey: NZNGPQXBCNZDCZ-WOVMCDHWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.53, ALogP 4.68, HBA 8, HBD 3, PSA 119.98, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: XXDAGAVXKJFFJW-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.34, ALogP 6.08, HBA 5, HBD 1, PSA 73.46, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: QADHKMUZJTZANQ-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.32, ALogP 5.72, HBA 6, HBD 1, PSA 90.53, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): Cc1cccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc12
InChIKey: VKANZBPILNBWTC-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
InChIKey: FCNCSHGVFAKITJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: JSDUDTFXRSCOHV-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MLIRIWBFADTRLZ-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using MBP and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.49, ALogP 4.78, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: KRRJLVWNHARYEP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4ccc(Cl)cc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OXZWLJPDBCZRPK-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIKey: CHRXCASVPUATAE-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(C(F)(F)F)cc43)noc2c1
InChIKey: CRDQKIJLEBIBBV-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1
InChIKey: OZWBJAYVUJIHRW-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26