lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Affinity Phenotypic Cellular interaction (Changed alternative splicing pattern determined by mRNAseq) EUB0000321b CLK3
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) expressed in human HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity Phenotypic Cellular interaction (Changed alternative splicing pattern determined by mRNAseq) EUB0000321b CLK4
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Inhibition of ZAK (unknown origin) expressed in human HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000321b CLK1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 kinase domain 1 (unknown origin) expressed in human HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000321b CLK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in human HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000321b CLK4
Measurement: IC50 > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) expressed in human HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000321b CLK1
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Affinity Phenotypic Cellular interaction (TNF-a release (stimmulated by LPS in human WB)) EUB0000711a MAPK11
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000321b CLK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Affinity Phenotypic Cellular interaction (TNF-a release (stimmulated by LPS in human WB)) EUB0000711a MAPK14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000321b CLK3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000711a MAPK11
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b DYRK1A
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000711a MAPK14
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b DYRK1B
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000711a MAP3K20
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b FLT3
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: HMPXSYOFBMBHDF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000711a DDR2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.58, ALogP 5.91, HBA 4, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000321b HRH1
Measurement: Ki = 2154.79 nM (pChEMBL 5.670000076293945)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b KIT
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b MAP2K5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b MAP3K5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b PDGFRA
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b PDGFRB
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000321b SIK2
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 by NanoBRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using ULight MBP peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) using ULight-CREBtide peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using ULight-CREBtide peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using ULight-CREBtide peptide as substrate incubated for 10 mins in presence of ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of 20 uM ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: IEFFSHLHNYVSEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as substrate incubated for 10 mins in presence of 1 mM ATP incubated for 45 mins by LANCE Ultra kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCO)cn3ccnc23)cccc1-c1ccccc1
InChIKey: NZNRUTSWJWBCNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.64, HBA 5, HBD 3, PSA 78.66, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc(OC)c1
InChIKey: XSXAVZJQGIZHKP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.985 nM (pChEMBL 9.010000228881836)
Descriptors: MW 354.41, ALogP 1.9, HBA 6, HBD 2, PSA 75.72, QED 0.85
Compound (SMILES): Cc1cccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)c1
InChIKey: JRBXCSMDVFTPJP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(C(F)(F)F)o3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: BVHMNOLEIFFLOA-UHCZITBQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.56, ALogP 2.06, HBA 11, HBD 4, PSA 182.8, QED 0.21
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-HBPSFDQZSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccc(F)cc1F
InChIKey: PGAFBTBFTNJDLQ-VIFPVBQESA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.89, ALogP 5.19, HBA 5, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(C)c(Cl)c3)C2)n1
InChIKey: JZQQXYWMBCHJDE-ZDUSSCGKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 360.85, ALogP 2.88, HBA 5, HBD 3, PSA 82.18, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FVRPUSBGHNILEX-UXXOSIRVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 884.05, ALogP -1.55, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: IABKCHYRWFEIDG-RRAJOLSVSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.68, ALogP 2.3, HBA 7, HBD 4, PSA 156.6, QED 0.27
Compound (SMILES): O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1
InChIKey: UUVNRWAVRNNGGQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.38, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: AXDZULJTTMUVHU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 270.37, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCCNNC(=O)c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: GYBOIXLUOLUHBI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 19.94 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 4, PSA 68.95, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: AGSIQECJWFDEAR-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC3CCCC3)C2)C(=O)O)c(C)c1
InChIKey: MHVNXFCJVCIDMA-NXCFDTQHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 629.78, ALogP 2.53, HBA 8, HBD 4, PSA 167.03, QED 0.25
Compound (SMILES): O=C(Nc1cc(COCc2cn(CCCc3ccccc3)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: UUFSAELNCOVODH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 551.65, ALogP 5.35, HBA 7, HBD 2, PSA 114.27, QED 0.27
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-ONTIZHBOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NMZOQFREGVBPSH-GOSISDBHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 528.54, ALogP 4.26, HBA 8, HBD 1, PSA 112.53, QED 0.38
Compound (SMILES): O=C1CNc2nc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ccc2O1
InChIKey: NEUBWAWYTMZOPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.02, ALogP 2.57, HBA 10, HBD 3, PSA 127.6, QED 0.37
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C(C)C)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: RMTBJPFWMNMRMZ-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.47, ALogP 2.18, HBA 6, HBD 3, PSA 117.26, QED 0.7
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCc1ccccc1)C(=O)O
InChIKey: IXFAGPXZKNFPLS-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 603.68, ALogP 2.61, HBA 8, HBD 4, PSA 159.19, QED 0.2
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F
InChIKey: VJWMLJWYOQDSSD-BSQZFJAESA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 493.4, ALogP 2.81, HBA 5, HBD 3, PSA 110.43, QED 0.51
Compound (SMILES): Cc1cccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)c1
InChIKey: JRBXCSMDVFTPJP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-HBPSFDQZSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FVRPUSBGHNILEX-UXXOSIRVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 884.05, ALogP -1.55, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1
InChIKey: UUVNRWAVRNNGGQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 282.38, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: AXDZULJTTMUVHU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.37, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: AGSIQECJWFDEAR-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-ONTIZHBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NMZOQFREGVBPSH-GOSISDBHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110beta/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 528.54, ALogP 4.26, HBA 8, HBD 1, PSA 112.53, QED 0.38
Compound (SMILES): O=C1CNc2nc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ccc2O1
InChIKey: NEUBWAWYTMZOPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 540.02, ALogP 2.57, HBA 10, HBD 3, PSA 127.6, QED 0.37
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(C(F)(F)F)s3)cc21
InChIKey: LPFCXGVNLRXWCM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.37, ALogP 3.87, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C(C)C)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: RMTBJPFWMNMRMZ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 390.47, ALogP 2.18, HBA 6, HBD 3, PSA 117.26, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc(OC)c1
InChIKey: XSXAVZJQGIZHKP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.41, ALogP 1.9, HBA 6, HBD 2, PSA 75.72, QED 0.85
Compound (SMILES): O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1
InChIKey: UUVNRWAVRNNGGQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.38, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: AXDZULJTTMUVHU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 270.37, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIKey: QIHCTUXJDIPXKX-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.45, ALogP 2.97, HBA 8, HBD 1, PSA 107.9, QED 0.48
Compound (SMILES): O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1
InChIKey: UUVNRWAVRNNGGQ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 282.38, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: AXDZULJTTMUVHU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 270.37, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccnc1)NCc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: DNBOBCWECABFNV-JLHYYAGUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 residus) using Ac-peptide as substrate incubated for 60 mins by fluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 3.66, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NMZOQFREGVBPSH-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length p110delta/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 528.54, ALogP 4.26, HBA 8, HBD 1, PSA 112.53, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: KTGJVACKWAPPPX-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.42, ALogP 2.61, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: KTGJVACKWAPPPX-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.42, ALogP 2.61, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)COCC3)cc1
InChIKey: PLXSOPIGQFDAJE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.36, ALogP 2.88, HBA 4, HBD 2, PSA 63.49, QED 0.58
Compound (SMILES): CN1CCCC1c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: JTPYEZDXQILRLC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.43, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: KTGJVACKWAPPPX-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 (unknown origin) in IL-2 stimulated cells by cell based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.42, ALogP 2.61, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: KTGJVACKWAPPPX-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 (unknown origin) in GM-CSF stimulated cells by cell based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.42, ALogP 2.61, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MFBMGGILJVFTKT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 693.61, ALogP 4.88, HBA 10, HBD 3, PSA 128.79, QED 0.17
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1
InChIKey: QAEXFEJPAXZJRO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 401.41, ALogP 5.78, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(Br)cc4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(Br)cc4)cc23)cc1
InChIKey: YODXQRQGYAQRRE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 880.69, ALogP 8.93, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: BJHFEXZSRFMCIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.45, ALogP 2.62, HBA 5, HBD 1, PSA 70.47, QED 0.91
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)nn2)CC1
InChIKey: YMOIBDPPXWKGFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 488.62, ALogP 4.8, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(F)cc3)CC2)CC1
InChIKey: QXFRRZWXGQWHEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 539.61, ALogP 3.29, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): CN(C)c1ccc(Cc2nc3cn(Cc4ccc(F)cc4)nc3[nH]2)cc1
InChIKey: AXNHFRBBMJUDSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.41, ALogP 3.6, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): COc1cc2c(NC3CC4CCC(C3)N4C)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: UNRCZHRRDXQTEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.68, ALogP 5.71, HBA 7, HBD 1, PSA 63, QED 0.37
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ARPJWCQYPTWXJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 532.64, ALogP 5.33, HBA 6, HBD 2, PSA 85.25, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: SZXDWTFDWHVGHH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.38, ALogP 4.62, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): C#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC(n2cc(C)c(=O)[nH]c2=O)CC1O
InChIKey: GJKLXHJSNGZDEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.22, ALogP -0.5, HBA 10, HBD 6, PSA 234.91, QED 0.19
Compound (SMILES): COCCCN1CCC(CNC(=O)c2nc(C(C)C)c3ccccn23)CC1
InChIKey: LZJASLWGOQIOSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.51, ALogP 2.94, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(CC)c3n2)C[C@H]1F
InChIKey: TVZDMLIBOQCFAB-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.46, ALogP 1.16, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)C3CCCCC3)n2)cc1
InChIKey: JRJCCHQPFCEVIA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 377.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=S)NC2=O)cc1
InChIKey: OVEVOUPYAZALBX-PXLXIMEGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 498.07, ALogP 6.64, HBA 6, HBD 1, PSA 56.15, QED 0.2
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(CC3CCC(F)(F)CO3)n2)cc1
InChIKey: GYBBSOIWVDROMG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.44, ALogP 4, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: XLRGWOQAKMIFSL-ITLAICGJSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 547.66, ALogP 6.24, HBA 7, HBD 3, PSA 115.29, QED 0.2
Compound (SMILES): C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
InChIKey: ZHZFEBZMBHOQIK-TYQACLPBSA-N
Target: Programmed cell death protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15116
Assay: Inhibition of His-tagged PD-L1 binding to PD-1-Ig (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1-Ig addition measured after 15 mins by HTRF binding assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 376.4, ALogP -2.42, HBA 9, HBD 7, PSA 213.78, QED 0.24