lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)nc(N)n1
InChIKey: KIWYXLCUGIVRNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 415.43, ALogP 3.46, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: UKHHJBHJLJNZRN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 4.11, HBA 2, HBD 0, PSA 22.37, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3cccc(Cl)c3o2)cc1
InChIKey: WPWUPBWJICPLME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.7, ALogP 4.76, HBA 2, HBD 0, PSA 22.37, QED 0.66
Compound (SMILES): Brc1cccc2cc(-c3ccccc3)oc12
InChIKey: UNCGWZHKOBPZNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.13, ALogP 4.86, HBA 1, HBD 0, PSA 13.14, QED 0.62
Compound (SMILES): Oc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: YTEKHDAKURIPLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.23, ALogP 3.81, HBA 2, HBD 1, PSA 33.37, QED 0.66
Compound (SMILES): Cc1ccc2oc(-c3ccc(O)cc3)cc2c1
InChIKey: ONDYQJNXLVLOEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 4.11, HBA 2, HBD 1, PSA 33.37, QED 0.67
Compound (SMILES): Cc1cccc2cc(-c3ccc(O)cc3)oc12
InChIKey: HMSPSLJLOGCTTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 224.26, ALogP 4.11, HBA 2, HBD 1, PSA 33.37, QED 0.67
Compound (SMILES): Oc1ccc(-c2cc3cc(Br)ccc3o2)cc1
InChIKey: RHFCUYVQYMOTMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.13, ALogP 4.57, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): Oc1ccc(-c2cc3cccc(Br)c3o2)cc1
InChIKey: RPWDVRCFSAOPBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 289.13, ALogP 4.57, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): Oc1ccc(-c2cc3cc(Cl)ccc3o2)cc1
InChIKey: IZMHRHFIVMPTQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 4.46, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): Oc1ccc(-c2cc3cccc(Cl)c3o2)cc1
InChIKey: LHBDJOOCOGNAPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 244.68, ALogP 4.46, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): CN(C(=O)c1n[nH]c2ccccc12)c1ccccc1
InChIKey: WBXOUZFWVNNSQA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 251.29, ALogP 2.84, HBA 2, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: LXMAWEHNCFRSMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 251.29, ALogP 2.83, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]c2ccccc12
InChIKey: ARNKSDBIZXVFHP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=O)c1n[nH]c2ccccc12
InChIKey: SQQNUPPSLLPUNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 251.29, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIKey: DGGAYJAVKGGEFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of GST-tagged recombinant full-length human HPK1 expressed in baculovirus expression system using kinase substrate preincubated for 10 mins measured after 2 hrs in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.29, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: SKMFGOZPQGHDGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.29, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)c1n[nH]c2ccccc12
InChIKey: TVHZMCPIRRYVDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIKey: BEKCCTIFEVQHPV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1n[nH]c2ccccc12
InChIKey: OXRDLZJYAFUGCY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 295.3, ALogP 2.6, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIKey: VIQCPDOPTBUUEV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 295.3, ALogP 2.6, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: NBWOBBGDKYPDNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.3, ALogP 2.6, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: WQBDHOFVUIPSGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.31, ALogP 2.17, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: IDMVPWGARQYZPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.34, ALogP 2.52, HBA 3, HBD 2, PSA 78.09, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: DAAWPBXSTGECLI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.4, ALogP 3.3, HBA 3, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1n[nH]c2ccccc12
InChIKey: WITBBXNVEMSBME-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)c1n[nH]c2ccccc12
InChIKey: AMCAWACWPUJHLU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.39, ALogP 1.86, HBA 4, HBD 3, PSA 90.12, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1n[nH]c2ccccc12
InChIKey: CRDYPNWZKBQDRV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.38, ALogP 2.29, HBA 4, HBD 2, PSA 87.32, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1
InChIKey: TTXOVMHFFFRVSX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.42, ALogP 2.2, HBA 4, HBD 2, PSA 81.33, QED 0.75
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1
InChIKey: HBJOIFCSHPAHPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.47, ALogP 2.25, HBA 4, HBD 2, PSA 101.64, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1
InChIKey: OQZMEUUNPWRHEA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.46, ALogP 2.73, HBA 5, HBD 2, PSA 107.63, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: NXWSWAQACZSVGM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.53, ALogP 3.91, HBA 5, HBD 2, PSA 107.63, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: CICCXFAQQKDZBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using fluorescence labelled srctide as substrate by mobility shift assay in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 2, PSA 81.33, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: ZPWVHQIPUVAHOO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 515.62, ALogP 5.36, HBA 4, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): O=C(Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: QHWYQHKGOYXAON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using fluorescence labelled srctide as substrate by mobility shift assay in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.51, ALogP 4.14, HBA 4, HBD 2, PSA 64.26, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: VPUACKRSEADAFY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.48, ALogP 4.14, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(CN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: NBGHQMZSRMSNCG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.84, ALogP 4.65, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(CCCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: PAOGTZSPSKTEIY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.9, ALogP 5.08, HBA 3, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(O)COc1cccc(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)c1
InChIKey: QQLNQUAUWPYRRP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.87, ALogP 4.69, HBA 3, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): O=C(O)COc1ccc(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: RXWMWVXXTSPHTJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.87, ALogP 4.69, HBA 3, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: JPZDDOZKQBWNDC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.92, ALogP 4.35, HBA 5, HBD 1, PSA 79.31, QED 0.53
Compound (SMILES): O=C(O)COC1CCC(=CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: FSWMQURYYURXLN-VKAVYKQESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 413.9, ALogP 4.96, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): O=C(O)COC1CCN(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: USVLMRCMYISJTF-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.91, ALogP 3.55, HBA 4, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): Cl.O=C(O)COC1CCN(CCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)C1
InChIKey: ZBZZARVVXKCVNV-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 402.88, ALogP 3.16, HBA 4, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): O=C(O)COC1CCN(CCN(C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: JXHIYPMYQDGBJX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 382.46, ALogP 2.9, HBA 4, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: BOQIBRQHNFTPDW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.49, ALogP 3.21, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: HHOKRYIQORCHME-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.49, ALogP 2.91, HBA 5, HBD 1, PSA 79.31, QED 0.68
Compound (SMILES): O=C(O)COC1CCN(CCN(C(=O)c2ccccc2)c2ccc(N3CCCC3)cc2)CC1
InChIKey: HQSVURNBXQQEBD-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 3.5, HBA 5, HBD 1, PSA 73.32, QED 0.63
Compound (SMILES): CCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: NKJZSCKYWRROFX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 410.51, ALogP 3.46, HBA 4, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): CCCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: MLVIGJVOQSHDAU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.54, ALogP 3.85, HBA 4, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): CCCCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: QREXEWYSDZOMFW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.57, ALogP 4.24, HBA 4, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): CC(C)c1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: WXUBRMCBEXLSIZ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.54, ALogP 4.02, HBA 4, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): Cc1ccccc1N(CCN1CCC(OCC(=O)O)CC1)C(=O)c1ccccc1
InChIKey: YSSMAAIMVRPJGY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 3.21, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): Cc1cccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)c1
InChIKey: YWURQCJWXQSWEY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 3.21, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)c(C)c1
InChIKey: AHHLHGMBGXSSSV-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.51, ALogP 3.52, HBA 4, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): Cc1cc(C)c(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)c(C)c1
InChIKey: SEQHTWRKQRZCEK-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.54, ALogP 3.82, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: OZOPXXBSVNZGIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in recombinant baculovirus-infected insect cells using rhodamine conjugated APP-based EVNLDAEFK as substrate after 60 mins by FRET analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.45, ALogP 2.18, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)nn12
InChIKey: FPAMRQHYZZNTNE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): Cc1c(C2CC2)nc2cnc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cn12
InChIKey: XOKUPAPGKGDJTC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): Cc1c(C2CC2)nc2ncc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cn12
InChIKey: ZOZXJNBNCUQRMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: KNHLUQAURZOTFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.89, ALogP 4.83, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc2n1C
InChIKey: WSKXMIQVCMWHGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.39, ALogP 3.75, HBA 5, HBD 0, PSA 49.05, QED 0.55
Compound (SMILES): CCc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc2n1C
InChIKey: UDLQRAVGQUJISV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.42, ALogP 4, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): CCCc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc2n1C
InChIKey: FJNVAWAOWNBJEP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 391.45, ALogP 4.39, HBA 5, HBD 0, PSA 49.05, QED 0.49
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: PCKRKAGRGQILDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.43, ALogP 4.32, HBA 5, HBD 0, PSA 49.05, QED 0.51
Compound (SMILES): Cn1c(C2CCC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: FRJYKDRDGZNEJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.46, ALogP 4.71, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(C2CCCC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: AEPAWRLGXMNLFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.48, ALogP 5.1, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): Cn1c(CC2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: ONWWTUSCDNWRTD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.46, ALogP 4.39, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(CC(C)(C)C)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: WZOCZVZTFHKQAO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.5, ALogP 5.03, HBA 5, HBD 0, PSA 49.05, QED 0.46
Compound (SMILES): CCn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: HGMHZLGJIPRCMS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.91, ALogP 5.32, HBA 5, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): CCCn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: INYBZJXEQNJROZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.94, ALogP 5.71, HBA 5, HBD 0, PSA 49.05, QED 0.37
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc21
InChIKey: GMKUXLCFJXBODY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cccc(Cl)c4)cc3=O)cc21
InChIKey: HFPZFKUFZLYAAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.89, ALogP 4.83, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccc4Cl)cc3=O)cc21
InChIKey: JHYUZNZTYUQMSZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.89, ALogP 4.83, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cn4)cc3=O)cc21
InChIKey: PPVWKZWUSNETPC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.87, ALogP 4.23, HBA 6, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ncc(Cl)cn4)cc3=O)cc21
InChIKey: PXAWPPAFKPIMFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.86, ALogP 3.62, HBA 7, HBD 0, PSA 74.83, QED 0.5
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cccs4)cc3=O)cc21
InChIKey: YEJHUJQPWPLYSR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.47, ALogP 4.24, HBA 6, HBD 0, PSA 49.05, QED 0.52
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccsc4)cc3=O)cc21
InChIKey: MQQLRZBKRHUHQC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.47, ALogP 4.24, HBA 6, HBD 0, PSA 49.05, QED 0.52
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)s4)cc3=O)cc21
InChIKey: RPFBZAHRSRZYGF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.91, ALogP 4.9, HBA 6, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cc(Cl)cs4)cc3=O)cc21
InChIKey: XXAWNJXZMKQLSK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.91, ALogP 4.9, HBA 6, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(Cl)c4)cc3=O)cc21
InChIKey: PRHUPCKPZSORHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.91, ALogP 4.9, HBA 6, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(F)(F)F)s4)cc3=O)cc21
InChIKey: NUGRQANZYOOAIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.47, ALogP 5.26, HBA 6, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cc(C(F)(F)F)cs4)cc3=O)cc21
InChIKey: SYIKYRIFRAHNPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.47, ALogP 5.26, HBA 6, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)cc21
InChIKey: FXCYREGHIBLSLY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.47, ALogP 5.26, HBA 6, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): Cc1c(C2CC2)nn2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc12
InChIKey: QVXYKGOQNNLTNY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.89, ALogP 4.9, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1nn(C)c2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc12
InChIKey: GYUMQLBKRNQWOV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 379.85, ALogP 4.27, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(C(F)(F)F)s4)cc3=O)ccc2nn1C
InChIKey: XWFNNLQMTXNZJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.43, ALogP 4.69, HBA 6, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4cc(C(F)(F)F)cs4)cc3=O)ccc2nn1C
InChIKey: VNLUVGGPOWIHCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.43, ALogP 4.69, HBA 6, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C
InChIKey: HCPZBYNMKVQXBT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.43, ALogP 4.69, HBA 6, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4nc(C(F)(F)F)cs4)cc3=O)ccc2nn1C
InChIKey: XMNXODJNMMIWIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.42, ALogP 4.09, HBA 7, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)n4)cc3=O)ccc2nn1C
InChIKey: WNMFHDWYPNFDBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.42, ALogP 4.09, HBA 7, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(F)cc4)cc3=O)ccc2nn1C
InChIKey: RSGOXAZXFIAPQW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 363.39, ALogP 3.75, HBA 5, HBD 0, PSA 49.05, QED 0.55
Compound (SMILES): CCn1nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc2c1C
InChIKey: VXRBUXUFJAMXRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 0, PSA 49.05, QED 0.49
Compound (SMILES): CCCn1nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc2c1C
InChIKey: STNZKQGKFPXQMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.9, ALogP 5.14, HBA 5, HBD 0, PSA 49.05, QED 0.44
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C1CC1
InChIKey: NLQGIADBJJOEFQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.89, ALogP 5.06, HBA 5, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)cc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: HAFNACMEJSUIQK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.9, ALogP 5.44, HBA 4, HBD 0, PSA 36.16, QED 0.44
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: DZRJQFDMUSNGQA-IKRVDIEMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 566.51
Compound (SMILES): CC1(C)[C@@H]2CC3OB([C@H](Cc4ccc(F)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)c4cnccn4)O[C@@]3(C)[C@H]1C2
InChIKey: LHZZXUQMLFLTSF-KVGUFQHRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 570.47
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1O
InChIKey: CWOLGMRXHMBSLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.4, ALogP 4.6, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2ccccc2c1O
InChIKey: MTYJMPCMGOSBIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.29, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.6