lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CCCNC(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIKey: ZXVBAXJWBHKMME-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 342.44, ALogP 1.49, HBA 4, HBD 2, PSA 68.44, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BSBATYCDYUZVCQ-YVJLIMIGSA-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  6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 497.44, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.54
Compound (SMILES): CCCCOCCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: AMEUUZOOOUUYHW-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 382.91, ALogP 3.61, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)cc1.CCS(=O)(=O)O
InChIKey: PYGKECRVWWUQAI-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 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2c1CCN(C)C2
InChIKey: XEWAWVPHUYHRCI-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 507.63, ALogP 2.57, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-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 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): C(=Cc1cnc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: LGIOSNXCCIPHHL-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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 276.3, ALogP 3.53, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2c1CCN(C)C2
InChIKey: XEWAWVPHUYHRCI-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 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 507.63, ALogP 2.57, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 997.6 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-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  38700 nM (pChEMBL 4.4120001792907715)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-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 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  62873 nM (pChEMBL 4.202000141143799)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Axin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T1
Assay: Stabilization of Axin2 in human SW480 cells after 24 hrs by sandwich ELISA
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2348 nM (pChEMBL 5.629000186920166)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at 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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at 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 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43