lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)C1COc2ccccc2O1
InChIKey: BVMZJZBZHLFYBC-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 346.8, ALogP 3.73, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: XJDROCPAEDANPH-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 344.87, ALogP 5.6, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): NC(=S)NN=Cc1nccc2c(N)cccc12
InChIKey: MLTULNASULCZLR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 35094 nM (pChEMBL 4.460000038146973)
Descriptors: MW 245.31, ALogP 0.98, HBA 4, HBD 3, PSA 89.32, QED 0.32
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1
InChIKey: XUPPGDQYYBOGCG-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 348.79, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: HCEQQBGGYWDSEA-CXUHLZMHSA-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 265.27, ALogP 3.83, HBA 3, HBD 1, PSA 71.29, QED 0.44
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)nc12
InChIKey: ZDQMNOZEAUXZKM-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 445.57, ALogP 4.12, HBA 6, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: OCRQLFGMFOCUGC-WOJGMQOQSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 313.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(F)(F)F)cc1
InChIKey: QVNLVYBXENXEKI-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 356.76, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2c1
InChIKey: WUQOXZUTRGGMCG-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 429.95, ALogP 5.65, HBA 6, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: DPTYIVMAPDAPIM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 403.48, ALogP 3.83, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CSRRVILQDRUEQA-YVJLIMIGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-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 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CSRRVILQDRUEQA-YVJLIMIGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-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 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-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 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1nccs1
InChIKey: WMSBLDGRLFLIAV-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
InChIKey: SZEFCQSSTWKBLB-WYMPLXKRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.4, ALogP 2.76, HBA 8, HBD 0, PSA 90.85, QED 0.35
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: HQPRJYQZDYZZOA-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 439.5, ALogP 3.94, HBA 10, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: CIVUVQAKBYOKIF-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 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 343.43, ALogP 3.43, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): C=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O
InChIKey: DNMGXMJBUOJKLE-PGMHBOJBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.6, ALogP 7.03, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)O
InChIKey: FQUVPTVNRMUOPO-UPQKDGGNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.55, ALogP 4.69, HBA 3, HBD 3, PSA 86.63, QED 0.25
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N
InChIKey: LUBKBQAAWUOYOW-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant soluble neuraminidase using 2'-4(methylumbelliferyl)-alpha-D-N-acetylneuraminic acid substrate by fluorimetric assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 286.37, ALogP 0.34, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCc1cc(=O)c(O)co1)O2
InChIKey: FUBKHVQDEQOIQV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosin as substrate after 20 mins
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.39, ALogP 2.8, HBA 7, HBD 2, PSA 106.2, QED 0.8
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc2cc(O)ccc2c1
InChIKey: XBLLFHZWFBQWIV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosin as substrate after 20 mins
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 312.28, ALogP 2.56, HBA 6, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc(O)cc1
InChIKey: JLYOMEVXVQXCCQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosin as substrate after 20 mins
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 262.22, ALogP 1.41, HBA 6, HBD 2, PSA 96.97, QED 0.81
Compound (SMILES): Cc1ccn(Cc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIKey: YMRUCOCNLHJFRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 391.82, ALogP 3.79, HBA 6, HBD 1, PSA 96.59, QED 0.57
Compound (SMILES): Cc1ccn(CCc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIKey: XUIZIBCKVKBTGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.85, ALogP 3.99, HBA 6, HBD 1, PSA 96.59, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3n[nH]c4ncccc34)c2=O)c1
InChIKey: ZSDYTNJSFLYICM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.24, ALogP 4.14, HBA 6, HBD 1, PSA 96.59, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)c(Cl)cn(Cc3n[nH]c4ncccc34)c2=O)c1
InChIKey: ABOZXYNAPFTBHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.68, ALogP 4.79, HBA 6, HBD 1, PSA 96.59, QED 0.49
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3n[nH]c4nc(N)ccc34)c2=O)c1
InChIKey: YCIPBZALVAZULV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.25, ALogP 3.72, HBA 7, HBD 2, PSA 122.61, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(Cc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: UMHXETHRMTWBPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 395.25, ALogP 5.52, HBA 4, HBD 1, PSA 74.59, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCc1ccccc1)C(=O)/C=C/S(=O)(=O)c1ccccc1
InChIKey: LKNDYTDTQIXSHW-GGHXFNRVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.7, ALogP 4.42, HBA 6, HBD 2, PSA 121.88, QED 0.24
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NN(CCc1ccccc1)C(=O)/C=C/S(=O)(=O)c1ccccc1
InChIKey: RQCBKSWCSMIYCF-HTXNQAPBSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.6, ALogP 3, HBA 6, HBD 2, PSA 121.88, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NN(CCc1ccccc1)C(=O)/C=C/S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: AXOUOXVYZBCXPK-PXYSSMKDSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.72, ALogP 4.61, HBA 6, HBD 2, PSA 121.88, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIKey: BPFMWMDUUNUIGU-YJJOXIQCSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.53, ALogP 0.58, HBA 6, HBD 3, PSA 133.91, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NN(CCc1ccccc1)C(=O)/C=C/S(=O)(=O)c1ccccc1
InChIKey: CCMUMUPZJJYBMB-SUUHDTSPSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.69, ALogP 2.53, HBA 6, HBD 2, PSA 125.12, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCOC(CN)C1
InChIKey: XEAFNJRJCDEJPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.45, ALogP 1.84, HBA 8, HBD 2, PSA 130.15, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(CN)C4)c23)c1
InChIKey: GQCAEIXYYAWGMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.38, ALogP 1.66, HBA 6, HBD 2, PSA 103.85, QED 0.75
Compound (SMILES): NCC1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1
InChIKey: XYTDDDZEIXYDNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.4, ALogP 1.28, HBA 6, HBD 3, PSA 100.29, QED 0.66
Compound (SMILES): NCC1CN(c2ncnc3[nH]c4ccccc4c23)CCO1
InChIKey: YHCVVHVXQWXBAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 283.33, ALogP 1.27, HBA 5, HBD 2, PSA 80.06, QED 0.74
Compound (SMILES): NC[C@@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1
InChIKey: YHCVVHVXQWXBAU-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.33, ALogP 1.27, HBA 5, HBD 2, PSA 80.06, QED 0.74
Compound (SMILES): NC[C@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1
InChIKey: YHCVVHVXQWXBAU-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 283.33, ALogP 1.27, HBA 5, HBD 2, PSA 80.06, QED 0.74
Compound (SMILES): NCC1CN(c2ncnc3[nH]c4cnccc4c23)CCO1
InChIKey: ZOMFTMSIQWYIQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 284.32, ALogP 0.67, HBA 6, HBD 2, PSA 92.95, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12
InChIKey: GRYGIHIMHLBDTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 1.15, HBA 6, HBD 2, PSA 103.85, QED 0.74
Compound (SMILES): NCCNc1ncnc2[nH]c3cnccc3c12
InChIKey: CDYTYMYPMVEUPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 228.26, ALogP 0.88, HBA 5, HBD 3, PSA 92.51, QED 0.62
Compound (SMILES): NCCCNc1ncnc2[nH]c3cnccc3c12
InChIKey: WBTUCIYELAQGEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 242.29, ALogP 1.27, HBA 5, HBD 3, PSA 92.51, QED 0.6
Compound (SMILES): NC1CCN(c2ncnc3[nH]c4cnccc4c23)CC1
InChIKey: VTCZIOVOFULZNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.32, ALogP 1.43, HBA 5, HBD 2, PSA 83.72, QED 0.7
Compound (SMILES): NCC1CCN(c2ncnc3[nH]c4cnccc4c23)CC1
InChIKey: MZWQLNVPJPVSQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.35, ALogP 1.68, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): NCC1CCN(c2cc(Nc3cnccn3)ncn2)CC1
InChIKey: UEJNUOFTEOTEIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 285.36, ALogP 1.19, HBA 7, HBD 2, PSA 92.85, QED 0.87
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(CN)CC3)ncn2)cn1
InChIKey: XSMZSVRRTXHVRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.37, ALogP 1.06, HBA 8, HBD 2, PSA 116.64, QED 0.86
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(N)CC3)ncn2)cn1
InChIKey: AMVUHIZMUIPHNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.34, ALogP 0.81, HBA 8, HBD 2, PSA 116.64, QED 0.85
Compound (SMILES): N#Cc1cnc(Nc2cc(NCCN)ncn2)cn1
InChIKey: ABTXHYNTCSODLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.27, ALogP 0.25, HBA 8, HBD 3, PSA 125.43, QED 0.69
Compound (SMILES): N#Cc1cnc(Nc2cc(NCCCN)ncn2)cn1
InChIKey: SKITZWDMFBMCLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.3, ALogP 0.64, HBA 8, HBD 3, PSA 125.43, QED 0.65
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1
InChIKey: LNWARQATROLGJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.37, ALogP 1.29, HBA 8, HBD 3, PSA 111.44, QED 0.76
Compound (SMILES): N#Cc1cnc(Nc2cc(NCCCO)ncn2)cn1
InChIKey: ZUGDWJGRIAYNMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 271.28, ALogP 0.68, HBA 8, HBD 3, PSA 119.64, QED 0.66
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCOCC3)ncn2)cn1
InChIKey: JEBJYXZBHNKYML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.35, ALogP 1.72, HBA 8, HBD 2, PSA 108.64, QED 0.86
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: VECLGHRVJLUYFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.68, HBA 9, HBD 3, PSA 124.85, QED 0.65
Compound (SMILES): N#Cc1cnc(Nc2cc3[nH]cnc3cn2)cn1
InChIKey: DIKCCOZPHDMCMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.23, ALogP 1.36, HBA 6, HBD 2, PSA 103.17, QED 0.7
Compound (SMILES): N#Cc1cnc(Nc2cc3c(cn2)ncn3CC2CCNCC2)cn1
InChIKey: QYEPKIWLYHUYIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.39, ALogP 1.84, HBA 8, HBD 2, PSA 104.34, QED 0.75
Compound (SMILES): N#Cc1ncc(Nc2cc3[nH]cnc3cn2)nc1OCC1CCNCC1
InChIKey: PFLSJXVRAVGLRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 350.39, ALogP 1.74, HBA 8, HBD 3, PSA 124.43, QED 0.64
Compound (SMILES): N#Cc1cnc(Nc2cc3ccccc3cn2)cn1
InChIKey: VXZHDZXCQWPUHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.26, ALogP 2.64, HBA 5, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): N#Cc1ncc(Nc2cc3ccccc3cn2)nc1OCC1CCNCC1
InChIKey: QDQRJZYRPZHPMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.42, ALogP 3.02, HBA 7, HBD 2, PSA 95.75, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc3cccc(Cl)c3cn2)cn1
InChIKey: YADNNUZVNDAOLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.71, ALogP 3.29, HBA 5, HBD 1, PSA 74.49, QED 0.78
Compound (SMILES): N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1OCC1CCNCC1
InChIKey: SFSWRWLSRJXVNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.87, ALogP 3.67, HBA 7, HBD 2, PSA 95.75, QED 0.68
Compound (SMILES): N#Cc1ncc(Nc2cc3ccccc3cn2)nc1OC1CCCNC1
InChIKey: GIKFIIULFCZPNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.39, ALogP 2.77, HBA 7, HBD 2, PSA 95.75, QED 0.75
Compound (SMILES): N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1OC1CCCNC1
InChIKey: WVKQZFKFRKWFMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.84, ALogP 3.42, HBA 7, HBD 2, PSA 95.75, QED 0.72
Compound (SMILES): CN(C)CCOc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: DLCBGCHGERKSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.83, ALogP 3.23, HBA 7, HBD 1, PSA 86.96, QED 0.71
Compound (SMILES): CC(CN(C)C)Oc1nc(Nc2cc3ccccc3cn2)cnc1C#N
InChIKey: YZMMAYROFUNAGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): CC(CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): C[C@@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): Oc1ccccc1CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MCOCRVDHFMXOCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.3, ALogP 5.45, HBA 5, HBD 3, PSA 70.07, QED 0.4
Compound (SMILES): Oc1ccc(CNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: HWFVSJRQDJIDSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.3, ALogP 5.45, HBA 5, HBD 3, PSA 70.07, QED 0.4
Compound (SMILES): COc1ccccc1CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HDJABPWIIADTPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.33, ALogP 5.76, HBA 5, HBD 2, PSA 59.07, QED 0.4
Compound (SMILES): Clc1ccc(CNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: FTNWRSGFFBRJTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.74, ALogP 6.4, HBA 4, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): Brc1ccc(CNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: ZJGZDOJZAMDDRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 484.2, ALogP 6.51, HBA 4, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): Oc1ccccc1CNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: ICQAMXDCJTUNAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.85, ALogP 5.34, HBA 5, HBD 3, PSA 70.07, QED 0.44
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1
InChIKey: FTMVTSQZJABEAO-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.43, ALogP 2.48, HBA 6, HBD 0, PSA 90.83, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: FUJAOAUJTQPIJO-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.4, ALogP 2.31, HBA 6, HBD 0, PSA 90.83, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MBVLJXMCKDDUSO-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.85, ALogP 2.82, HBA 6, HBD 0, PSA 90.83, QED 0.51
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JUYJIYYFWNFOJF-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.3, ALogP 2.93, HBA 6, HBD 0, PSA 90.83, QED 0.47
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KXTPDLSAAFYKRV-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.38, ALogP 1.77, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JSRXAUKRJZGCBO-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: POAHBHREUYLXRM-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.46, ALogP 2.89, HBA 8, HBD 0, PSA 133.97, QED 0.34