lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2(FGF2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Fyn(FYN1LGF5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: GSK3alpha(GS3ALGK1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: HIPK3(HIP3LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: IRAK1(IRK1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK2(JAK2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2(LRR2PGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Lyn(LYN1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: MEK2 [MAP2K2(M2K2LGF1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: MAP2K7(M2K7CGRI) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: MEKK2 [MAP3K2(M3K2LGF1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: ERK5(MAP7LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Met(MEK1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: MINK [ZC3(MIN1LGF1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Ron(MST1MGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Myosin-IIIa (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEV4
Assay: MYO3A(MY3ALGRI) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Phosphorylase b kinase regulatory subunit alpha, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P46019
Assay: PhKgamma2(PHG2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PKCgamma(PRKGLGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PKG1(PRG1LFP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: FAK(PTK2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Ret(RET1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: ANKRD3(RIP4LGN1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: RSK2(R6A3CGE1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: SGK1(SGK1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Src(SRC1LGF5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: MPSK1(ST16LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: YSK1(ST25LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
Assay: NDR1(ST38LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 38-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H1
Assay: NDR2(S38LLGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: TAO1(TAO1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: TIE2(TEK1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: TESK1(TES1LGRA) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tribbles homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU8
Assay: Trb1(TRI1PARP) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Testis-specific serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN8
Assay: TSSK3(TSS3LGRM) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Tyro3 [Sky(TYR3LGY1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Yes(YES1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: ZAP70(ZAP7LGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BRD2(BRD2LHRC) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCC2)CC1
InChIKey: PNPIHZZKNCZQHT-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibition of Wistar rat heart mitochondrial CPT-1 assessed as reduction in conversion of palmitoyl CoA and L-carnitine into palmitoylcarnitine preincubated for 3 mins followed by L-carnitine and palmitoyl CoA addition measured for 3.5 mins by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 263.47, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CNC1CCN(C(=O)c2nc(Nc3cc(C)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: SQNQEVSSPGGWOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.89, ALogP 2.88, HBA 6, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(-c3ccccc3)c(Cl)c2c1
InChIKey: SJFDOXSZJJKUCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.98, ALogP 6.2, HBA 6, HBD 1, PSA 67.07, QED 0.28
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCC(=O)O)cc32)cc(C)c1Cl
InChIKey: NNIFJZPKOXMOFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.86, ALogP 4.84, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: PQMGYLOMTOOZCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 687.8, ALogP 7.35, HBA 8, HBD 0, PSA 57.98, QED 0.07
Compound (SMILES): CC(=O)N1CCc2c(cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c(=O)n2C)C1
InChIKey: DEUYPPYMBKHUGL-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.52, ALogP 3.71, HBA 6, HBD 0, PSA 63.37, QED 0.59
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(F)cc2)c1
InChIKey: OBHDJELMWYLWHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 406.41, ALogP 4.88, HBA 4, HBD 0, PSA 70.82, QED 0.49
Compound (SMILES): S=C(SSC(=S)N1CCO[C@H]2CCCC[C@@H]21)N1CCO[C@H]2CCCC[C@@H]21
InChIKey: GTLRTGBGRYQSAJ-VGWMRTNUSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.7, ALogP 4.22, HBA 6, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCCC(C)(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: YNDARFSNHRNMJO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.6, ALogP 3.14, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: OYLACSJTNXLNHY-BODZVZEHSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 4128.81
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccco3)nn3cc(Cl)ccc23)n1
InChIKey: GRQHEQPBLXRNAO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.77, ALogP 3.93, HBA 5, HBD 1, PSA 80.63, QED 0.6
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIKey: FYSMODJPCPTLTO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 522.97, ALogP 3.81, HBA 8, HBD 3, PSA 134.88, QED 0.25
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCC(F)(F)C3)cc2)cn1
InChIKey: LUSRSUWSGVIMEM-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 423.47, ALogP 3.98, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): C=CCSSc1nc2ccccc2s1
InChIKey: BTIKOIUASQFSJD-UHFFFAOYSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Inhibition of quorum sensing regulator protein RhlR in Pseudomonas aeruginosa PAO1 harboring reporter plasmid rhlA-gfp assessed as reduction in rhlA expression measured every 15 mins for 12 hrs by GFP-fluorescence assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 239.39, ALogP 4.22, HBA 4, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: LVCZAWTWHOMUGI-UEIGIMKUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YTOWLROLAIKBEN-XDJIWRSTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1168.37
Compound (SMILES): C=C1C[C@]23C[C@@H]4[C@@H]5[C@@]6(C)CC(=O)C[C@]57C([C@@H]2[C@@H](O)[C@H]1[C@@H](O)[C@@H]37)N4C6
InChIKey: WCGQPPIMPLNHFG-BSKMGVAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 327.42, ALogP 0.97, HBA 4, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cccc(N)c3)n2)cc1
InChIKey: LTHCKHIXPOIYDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.34, ALogP 3.48, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)CCc1ccccc1
InChIKey: KLKASXSHRBRZLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 336.8, ALogP 2.4, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): Cl.Cl.Cl.N=C(N)NC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1
InChIKey: SLPIYZWNIMUAJW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.41, ALogP 1.53, HBA 6, HBD 3, PSA 107.57, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIKey: ZTTKDUXKVPEXCG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Daucus carota
UniProt: O23920
Assay: Inhibition of carrot HPPD expressed in Escherichia coli JM105 using HPPA as substrate
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.32, ALogP 2.41, HBA 5, HBD 0, PSA 92.07, QED 0.59
Compound (SMILES): Cc1noc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)cc2=O)n1
InChIKey: FAFCWWUEJXRKNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.47, ALogP 2.96, HBA 10, HBD 0, PSA 110.73, QED 0.42
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)C2CC2)C4)cn1
InChIKey: OSLFCACESYNQKT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 456.53, ALogP 0.46, HBA 10, HBD 1, PSA 131.84, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@@H]2C3[C@@H](C)[C@@H](OC(=O)c4cccc(I)c4)CC[C@]3(C)CC[C@@H]12
InChIKey: JRYWADOKJRTPCP-ZRKBWRQMSA-N
Target: Ubiquitin-conjugating enzyme E2 D3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61077
Assay: Binding affinity to human recombinant UbcH5c by SPR analysis
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.34, ALogP 4.76, HBA 4, HBD 0, PSA 52.6, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccccn4)cc3n2)C[C@H](C)O1
InChIKey: DSQSNLIGWUDVSQ-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/NC(N)=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: MOELFRFATZRRGM-KYDBKLAHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 2.23, HBA 5, HBD 3, PSA 112.81, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)NCc1cccc(Br)c1
InChIKey: QLZJENVLAFFDRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.2, ALogP 3.5, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CNc1nc(C)cc(Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: UCBKVBFSEPWJCG-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 283.16, ALogP 3.88, HBA 4, HBD 2, PSA 49.84, QED 0.9
Compound (SMILES): COC(=O)CC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: OFBUFZKGPLLWLE-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 451.12, ALogP 1.82, HBA 4, HBD 2, PSA 91.5, QED 0.54
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: GTMMYYLRFTWUSN-RBACAEBISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 604.07, ALogP 4.9, HBA 9, HBD 4, PSA 168.81, QED 0.23
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: UNMHAMCGLXBCKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: WRYOBZALXNKUCQ-ZJSXRUAMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.6, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1coc2ccccc12.Cl
InChIKey: YGEWAZGPRHKRRA-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 363.35, ALogP 5.74, HBA 2, HBD 0, PSA 16.38, QED 0.54
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: ILIBVZQYUORVEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.94, ALogP 4.74, HBA 5, HBD 2, PSA 93.19, QED 0.44
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1
InChIKey: NIKCYGIZNVHYMC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 396.38, ALogP 1.74, HBA 7, HBD 2, PSA 116.4, QED 0.64
Compound (SMILES): c1ccc2c(NCCc3c[nH]c4ccccc34)nc(Nc3ccc4[nH]ncc4c3)nc2c1
InChIKey: XCUFKEUWKWBESN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 3516 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.49, ALogP 5.39, HBA 5, HBD 4, PSA 94.31, QED 0.29
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)c1C
InChIKey: ODQPOYLCXGGIEJ-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 508.65, ALogP 4.46, HBA 9, HBD 3, PSA 120.95, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: YHQPICMQNQORJZ-URKVMEFESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1075.4 nM (pChEMBL 5.96999979019165)
Descriptors: MW 629.78, ALogP 2.09, HBA 7, HBD 6, PSA 196.79, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PTXZJQPNDJVLBY-GKRXLOLXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0222 nM (pChEMBL 10.649999618530273)
Descriptors: MW 4217.61
Compound (SMILES): CCc1coc2c1C(=O)C(=O)c1cc(C)c(C)cc1-2
InChIKey: GJMNSIRRQPVNMB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 254.28, ALogP 3.5, HBA 3, HBD 0, PSA 47.28, QED 0.73
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs3)nn2)CC1
InChIKey: BPHJWOVOKRMTRO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.58, ALogP 2.29, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): CCc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: SBTGPRGZHRBZSZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 399.5, ALogP 3.94, HBA 6, HBD 0, PSA 56.07, QED 0.51
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(Cc2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: CEIBRFHEKXWWHG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.57, ALogP 5.4, HBA 4, HBD 1, PSA 58.36, QED 0.43
Compound (SMILES): CC(C)=CCN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: OMJCIACYOFRTCJ-XMMPIXPASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.53, ALogP 4.77, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Cc2ccccc2)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12
InChIKey: UAOBMRMJVZOOIC-STTRJGPESA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 3.18, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 <= 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(N2CCC(O)CC2)n1)C1CC1
InChIKey: DPIJGXRUXODLAP-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.48, ALogP 2.18, HBA 9, HBD 2, PSA 127.08, QED 0.65
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cnc(N2CCC(CNC(=O)c3noc(-c4cc(C(C)C)c(O)cc4O)c3-c3ccc(CN4CCOCC4)cc3)CC2)nc1)C(C)C
InChIKey: ATLWUOUHJTXRDA-PGUFJCEWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 769.9, ALogP 4.74, HBA 13, HBD 4, PSA 192.48, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)NCCO
InChIKey: ZMVBUHBWRJLOBX-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.51, ALogP 4.89, HBA 6, HBD 4, PSA 99.02, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NS(=O)(=O)c4ccc(C)cc4)c4ccccc43)cc2)cc1
InChIKey: JNTPUFJEJAHTHK-LHEWISCISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 696.83, ALogP 7, HBA 6, HBD 3, PSA 122.29, QED 0.13
Compound (SMILES): Fc1ccc2oc([C@H]3CCNC3)nc2c1
InChIKey: FEVDTPYNDIOAPF-ZETCQYMHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 206.22, ALogP 2.04, HBA 3, HBD 1, PSA 38.06, QED 0.78
Compound (SMILES): Cn1c(C(=O)Nc2ccncn2)cc2sccc21
InChIKey: JJUBVZBPCOBOPO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.31, ALogP 2.28, HBA 5, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: KGMJZRVANPEFFP-WJDWOHSUSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 375.38, ALogP 3.39, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2cc3c(cn2)OCC(=O)N3)[C@H](c2ccccc2)CO1
InChIKey: LUEWHQFKXHSTPR-DOMZBBRYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12
InChIKey: FAUAVDFOIQSSKE-YVWYTEFXSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 512.52, ALogP 4.83, HBA 6, HBD 5, PSA 145.02, QED 0.15
Compound (SMILES): Cc1cc(NNC(N)=S)n2nc(SCc3ccccc3)nc2n1
InChIKey: RUGDQNVNYAVVBG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 345.46, ALogP 1.89, HBA 7, HBD 3, PSA 93.16, QED 0.37
Compound (SMILES): CCCNS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: PBCPCGWENMPQPZ-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.44, ALogP 0.76, HBA 5, HBD 3, PSA 103.01, QED 0.69
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCNCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: HBUYJTDBTJQRPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.54, ALogP 2.6, HBA 9, HBD 2, PSA 98.53, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)cc3)c2)cc1
InChIKey: MKLIHGLBEQCUBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.4, ALogP 4.39, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(C)CCOc1cccc2occ(CN(CCO)C(=O)Oc3ccccc3)c(=O)c12
InChIKey: DTQLYOXGXBFJND-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.48, ALogP 4.21, HBA 6, HBD 1, PSA 89.21, QED 0.55
Compound (SMILES): COc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: ULHPBQGQKSWVTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): O/N=c1\cc(-c2cc3cccn3cn2)oc2ccccc12
InChIKey: JPHZZNLCVDIFRM-QGOAFFKASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.28, ALogP 3.04, HBA 5, HBD 1, PSA 63.03, QED 0.43
Compound (SMILES): COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: UIQXQUINYXMORH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)CC1
InChIKey: LUCQIBWPMZFNLN-LKUDQCMESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.49, ALogP 2.66, HBA 8, HBD 1, PSA 78.74, QED 0.4