lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cncc4Cl)cc23)ccn1
InChIKey: IDTNHVSQAQYIPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.31, ALogP 5.13, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of N-terminal FLAG-tagged PLK1 (unknown origin) expressed in baculovirus preincubated for 5 mins using alpha-casein as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Tight binding affinity to human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring Rluc2-117-GalphaS/GFP10-Ggamma/Gbeta1 assessed as activation of GalphaS incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of full length human CDC7 co-expressed with N-terminal GST-tagged ASK in baculovirus preincubated for 5 mins using MCM2 as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring Rluc2-117-GalphaS/GFP10-Ggamma/Gbeta1 assessed as activation of GalphaS incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected with Gqs5 protein assessed as [3H]IP3 accumulation after 120 mins by scintillation counting assay in presence of myo-[3H]-inositol
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal FLAG-tagged p38alpha (unknown origin) expressed in baculovirus preincubated for 5 mins using myelin basic protein as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK2 and coelenterazine 400a by BRET assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected with Gqi5 protein assessed as [3H]IP3 accumulation after 120 mins by scintillation counting assay in presence of myo-[3H]-inositol
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin A (unknown origin) expressed in baculovirus preincubated for 5 mins using histone-H1 as substrate measured after 20 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK293 cells after 90 mins by beta-arrestin assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of N-terminal FLAG-tagged ERK1 (unknown origin) expressed in baculovirus preincubated for 5 mins using myelin basic protein as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of N-terminal FLAG-tagged MAPKAPK2 (unknown origin) expressed in baculovirus preincubated for 5 mins using KKLNRTLSVA-NH2 as substrate measured after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-tagged CHK1 (unknown origin) expressed in baculovirus preincubated for 5 mins using CHKtide as substrate measured after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 expressed in baculovirus preincubated for 5 mins using long S6 peptide as substrate measured after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal 6His-tagged Aurora-B (unknown origin) preincubated for 5 mins using Aurora substrate peptide as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged CK1delta (unknown origin) expressed in Escherichia coli preincubated for 5 mins using CK1tide as substrate measured after 20 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal FLAG-tagged ASK1 (unknown origin) expressed in baculovirus preincubated for 5 mins using myelin basic protein as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of N-terminal GST-tagged MEK1 (unknown origin) expressed in freestyle293 system preincubated for 5 mins using GST-tagged ERK1 K71A as substrate measured after 20 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged human IRAK4 expressed in baculovirus preincubated for 5 mins using myelin basic protein as substrate measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 expressed in baculovirus preincubated for 5 mins measured after 10 mins in presence of ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Inhibition of N-terminal GST-tagged human EphA5 catalytic domain expressed in baculovirus preincubated for 5 mins measured after 10 mins in presence of ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK (unknown origin) preincubated for 5 mins measured after 60 mins in presence of ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (unknown origin) expressed in baculovirus preincubated for 5 mins measured after 10 mins in presence of ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR preincubated for 5 mins measured after 10 mins in presence of ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged GSK-3beta (unknown origin) expressed in baculovirus preincubated for 5 mins using GSK3 substrate peptide measured after 60 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA expressed in baculovirus preincubated for 5 mins measured after 10 mins in presence of ATP by AlphaScreen assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: SILRGLDFBXVGOQ-ZMROOPMESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor after 2 hrs by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 586.74, ALogP 0.32, HBA 6, HBD 8, PSA 207.4, QED 0.12
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YPMWYFVHFHAVSY-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.86, ALogP 3.88, HBA 7, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin A (unknown origin) expressed in baculovirus preincubated for 5 mins using histone-H1 as substrate measured after 20 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: SILRGLDFBXVGOQ-ZMROOPMESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor after 2 hrs by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 586.74, ALogP 0.32, HBA 6, HBD 8, PSA 207.4, QED 0.12
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: SILRGLDFBXVGOQ-ZMROOPMESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor after 2 hrs by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 586.74, ALogP 0.32, HBA 6, HBD 8, PSA 207.4, QED 0.12
Compound (SMILES): Cc1ccccc1-c1nnc(-c2nnn(-c3ccccc3)c2C)o1
InChIKey: OOXPMGRKYDVDNB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)cc1
InChIKey: UUJYNHUSJXGYJL-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.45, ALogP 3.31, HBA 6, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: XPDOIAOHUJTRFS-XGNLNOIOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.43, ALogP 2.38, HBA 4, HBD 4, PSA 81.59, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: SDFJSIYMSAJZCF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 562.49, ALogP 3.45, HBA 12, HBD 0, PSA 203.23, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: QSQGOYKCIVYMEN-KHVHFHLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 257.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1026.19
Compound (SMILES): CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: IITTWWIOSNYKIP-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.59, ALogP 5.98, HBA 7, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2C(=O)c2ccccc21)C1CC1
InChIKey: GKTAYIJTGDTNMJ-UGKGYDQZSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.51, ALogP 2.34, HBA 5, HBD 2, PSA 111.71, QED 0.66
Compound (SMILES): Nc1c(NCCC(=O)O)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(Cl)cc3)c12
InChIKey: TZXOUTRRWUUZBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.8, ALogP 2.95, HBA 6, HBD 4, PSA 134.65, QED 0.45
Compound (SMILES): O=C1NCc2cc(Nc3ncnc4[nH]cnc34)ccc21
InChIKey: ZVKNCTZBEXAHCH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 266.26, ALogP 1.34, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): O=P(O)(O)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)S(=O)(=O)N1CCOCC1
InChIKey: WGLNSQXDSIOHHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 626.83, ALogP 5.96, HBA 4, HBD 2, PSA 104.14, QED 0.25
Compound (SMILES): CC(CC(=O)O)n1ncc2ccc(Cl)cc21
InChIKey: PHJJNDVAXFAROR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.67, ALogP 2.73, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): Cc1ccc(C(CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCC2)o1
InChIKey: CGCQBANTIRNFJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.42, ALogP 4.35, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: NNIBESKDQBFDGM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Br)cc1
InChIKey: AJXVFQLQMBHGDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.27, ALogP 4.21, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O
InChIKey: SCZPQULZVKNUBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.48, ALogP 2.4, HBA 7, HBD 0, PSA 80.56, QED 0.62
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)cc1
InChIKey: UCJVLBDAUNPSKQ-NCELDCMTSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 526.66, ALogP 6.2, HBA 6, HBD 1, PSA 59.39, QED 0.24
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3C#N)ccc12
InChIKey: MGYZIZGWTUDWLJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.42, ALogP 4.28, HBA 5, HBD 1, PSA 91.8, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Br)c3)CC2)nc2ccsc12
InChIKey: MEPKDZIWZBITAX-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ccc(C(F)(F)F)cc4)C5)cn3)n2)s1
InChIKey: BLHRMWXILPLSFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 570.67, ALogP 6.53, HBA 8, HBD 1, PSA 74.25, QED 0.29
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1c1ccc(OCCn2ccnc2-c2ccccc2)cc1
InChIKey: MIOZHMTXBZWSPZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.57, ALogP 6.54, HBA 5, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c3nnc(C)n3C2S1
InChIKey: UTUJTGLUOVECJK-MABZVXQKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1136.24
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(C(=O)N4CC(F)C4)cccc23)[C@@H](N(C)C)C1
InChIKey: VURZKBMHVVVHSN-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.58, ALogP 3.95, HBA 4, HBD 0, PSA 31.72, QED 0.57
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1
InChIKey: GMLOQFPUTGGMQW-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 485.54, ALogP 4.58, HBA 7, HBD 1, PSA 95.18, QED 0.25
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)c(OCc3ccccn3)ccc12
InChIKey: ZSSSTGOVHKNPQC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by HTRF assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 415.45, ALogP 3.67, HBA 7, HBD 0, PSA 77.69, QED 0.49
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C(O)C3)c(O)c1C(C)=O
InChIKey: KRYKWOWGDHFBOE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.19
Compound (SMILES): Cc1ncsc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: NRWRVIVFAQUDMJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.38, ALogP 4.81, HBA 6, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): CCc1c(-c2ccncc2)c[nH]c1C(N)=O
InChIKey: BDVKKXRTQYBQFJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 215.26, ALogP 1.74, HBA 2, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)o1)C(=O)O
InChIKey: BPNNIRXHCUJSHD-GXRJOMEUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.18, ALogP 1.36, HBA 5, HBD 4, PSA 133.99, QED 0.58
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C[C@@H]1C
InChIKey: FTKFKTZZLRFVEP-AWEZNQCLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.51, ALogP 4.46, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: GZZIRVOLQBYXQE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.55, ALogP 4.04, HBA 8, HBD 4, PSA 123.75, QED 0.43
Compound (SMILES): CC(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CC2)C1
InChIKey: QPIADADOJOQULY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 356.85, ALogP 3.48, HBA 3, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: CEYIDZTWCLQDMT-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: BDLXWMNGNNNXBK-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 289.72, ALogP 4.17, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O=C(O)CC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: RWAYPRNVJURTEK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 437.09, ALogP 1.74, HBA 3, HBD 3, PSA 102.5, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(OCc4ccc(F)cc4)ccc32)cc1F
InChIKey: MVLKRQJGLICRCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.35, ALogP 4.88, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: NUEDANFMPBYCJM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.46, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COCCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc2ccccc2c1
InChIKey: SUQMXQFTEOFIHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2cccnc2)cc1
InChIKey: XXKLDRFGAGRRGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.43, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): Cn1c2ccccc2c2nc(S(=O)(=O)CC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: FRQICOZHSYSAJD-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 3.1, HBA 7, HBD 1, PSA 103.06, QED 0.44
Compound (SMILES): O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1
InChIKey: MUSYPBPUEKXCSS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.81, ALogP 3.38, HBA 6, HBD 3, PSA 91.83, QED 0.64
Compound (SMILES): Cc1c(CNS(=O)(=O)c2ccccc2)nn(-c2ccccc2)c1CC(C)C
InChIKey: ZYYWHOYJTDUWTN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of Cav3.2 alpha1H (unknown origin) expressed in HEK293 cells by whole-cell patch clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.52, ALogP 3.86, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C(CCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: MURHSTIUHNMPOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His-tagged BRD4 bromodomain 1 (49 to 170 residues) expressed in Escherichia coli using biotinylated peptide containing acetylated lysine as substrate pretreated for 15 mins followed by substrate addition after 1 hr by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 370.37, ALogP 1.66, HBA 7, HBD 4, PSA 142.12, QED 0.27
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)c(NCc3ccccc3)n2c1
InChIKey: QCKNTBCIJCJNMS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.39, ALogP 4.32, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIKey: JKXUCUMFOJGLGA-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1OC2
InChIKey: CWHDJUKPSMNLGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 487.51, ALogP 5.11, HBA 6, HBD 3, PSA 110.52, QED 0.36
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccccc1
InChIKey: OJHQUOGNBLXVTC-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 474.79, ALogP 5.21, HBA 4, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): S=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FQQXXGPMRNGLEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 519.26, ALogP 7.25, HBA 4, HBD 3, PSA 61.87, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(c2ccccn2)CC1
InChIKey: SJSFVWQBJGZJJF-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 582.79, ALogP 5.96, HBA 6, HBD 0, PSA 58.14, QED 0.18
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1
InChIKey: ZKBPYGPSASUVRT-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.85, ALogP 0.99, HBA 5, HBD 4, PSA 107.89, QED 0.57
Compound (SMILES): C=C[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WELBPVTWHXZEEE-VHSSKADRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 447.38, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(Br)cc23)C(=O)N1
InChIKey: WBVXHYJYKXXPET-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 293.12, ALogP 2.06, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(-c3cc(C[C@]4(O)CC[C@@H](Cc5ccccc5)CC4)no3)cc2o1
InChIKey: HTYJRTSDPYJLJQ-SMQSCJQKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 4.48, HBA 5, HBD 2, PSA 92.26, QED 0.51
Compound (SMILES): Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
InChIKey: IULTXRHYNQZKJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 602.67, ALogP 5.07, HBA 11, HBD 2, PSA 120.26, QED 0.31