lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: NAFFBOIJDJRKKK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.58, ALogP 4.77, HBA 10, HBD 2, PSA 143.67, QED 0.33
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N(CC(F)(F)F)[C@@H]1C
InChIKey: HAXMEUJKWQSGEX-SPNPFMDCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HEK293 cell membranes incubated for 3 hrs by scintillation counting method
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 563.58, ALogP 3.84, HBA 5, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): O=C(NCC(O)CN1Cc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIKey: XTOPAEURHUZXCJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 373.46, ALogP 2.86, HBA 4, HBD 2, PSA 65.46, QED 0.7
Compound (SMILES): c1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: UWHMFXHWZZSXIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 288.31, ALogP 2.95, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
InChIKey: ABPFKTABGJCISD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 538.64, ALogP 4.9, HBA 10, HBD 2, PSA 133.61, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4sc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: AWSSFOKLVIRUTK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 544.64, ALogP 5.24, HBA 10, HBD 2, PSA 130.53, QED 0.31
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIKey: ICFBELHLBYOYBA-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.31, ALogP 3.09, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): O=C(CCCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: CKPFLCVDCRYWAY-UIOOFZCWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay : A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins that recognize RGD sequences in ligands. A subset of these was used to generate the very encouraging data about 8 shown above. These cell lines were used to calculate IC50 concentrations for each inhibitor synthesized to rapidly generate structure activity information to drive subsequent modification and synthesis. Inhibitors were evaluated for showing better potency/selectivity in CCl4-induced liver fibrosis.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.71, ALogP 3.27, HBA 7, HBD 4, PSA 157.8, QED 0.21
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1
InChIKey: LCYYWRRGEZMPJO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12
InChIKey: KADYYOHTHLPXFC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 4.02, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): On1ncc2cc(CCc3noc(=S)[nH]3)ccc21
InChIKey: HNEVPFXTJKRBLA-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of wild type beta-Catenin (142 to 686 residues) (unknown origin)/C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) protein-protein interaction assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 262.29, ALogP 2.1, HBA 6, HBD 2, PSA 79.87, QED 0.56
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: WUVSLEJBHNUDBB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 557.09, ALogP 5.78, HBA 6, HBD 2, PSA 92.42, QED 0.3
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)c(Oc2ccccc2)c1
InChIKey: WAVJHJPTPGHLKV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.46, ALogP 6.27, HBA 4, HBD 3, PSA 86.82, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
InChIKey: ABPFKTABGJCISD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 538.64, ALogP 4.9, HBA 10, HBD 2, PSA 133.61, QED 0.32
Compound (SMILES): COc1cc([C@@H]2C[C@H]2C#N)n2c(=O)cc(Cn3nc(C(F)(F)F)cc3Cl)nc2c1
InChIKey: MZDRYMGIBHVQBS-JOYOIKCWSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.78, ALogP 3.25, HBA 7, HBD 0, PSA 85.21, QED 0.64
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIKey: MVSBJPLATZYDIR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.5, ALogP 4.17, HBA 8, HBD 2, PSA 111.85, QED 0.42
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: QVMPQFBFQRGWDF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIKey: ICFBELHLBYOYBA-VIFPVBQESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.31, ALogP 3.09, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12
InChIKey: KADYYOHTHLPXFC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 4.02, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: NAFFBOIJDJRKKK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.77, HBA 10, HBD 2, PSA 143.67, QED 0.33
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: WUVSLEJBHNUDBB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 557.09, ALogP 5.78, HBA 6, HBD 2, PSA 92.42, QED 0.3
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)c(Oc2ccccc2)c1
InChIKey: WAVJHJPTPGHLKV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.46, ALogP 6.27, HBA 4, HBD 3, PSA 86.82, QED 0.31
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4sc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: AWSSFOKLVIRUTK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 544.64, ALogP 5.24, HBA 10, HBD 2, PSA 130.53, QED 0.31
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIKey: MVSBJPLATZYDIR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 4.17, HBA 8, HBD 2, PSA 111.85, QED 0.42
Compound (SMILES): COC(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIKey: CEVDMQKZKKCGLK-HMILPKGGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydrolysis after 15 mins
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 567.65, ALogP 5.39, HBA 8, HBD 3, PSA 135.88, QED 0.28
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)c(Oc2ccccc2)c1
InChIKey: WAVJHJPTPGHLKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.46, ALogP 6.27, HBA 4, HBD 3, PSA 86.82, QED 0.31
Compound (SMILES): COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1
InChIKey: KIDXXFXVPLATJJ-KRWDZBQOSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25110
Assay: Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.57, HBA 7, HBD 1, PSA 58.98, QED 0.91
Compound (SMILES): COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1
InChIKey: KIDXXFXVPLATJJ-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.57, HBA 7, HBD 1, PSA 58.98, QED 0.91
Compound (SMILES): COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1
InChIKey: KIDXXFXVPLATJJ-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.57, HBA 7, HBD 1, PSA 58.98, QED 0.91
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1
InChIKey: LCYYWRRGEZMPJO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1
InChIKey: LCYYWRRGEZMPJO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1
InChIKey: KIDXXFXVPLATJJ-KRWDZBQOSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25108
Assay: Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.57, HBA 7, HBD 1, PSA 58.98, QED 0.91
Compound (SMILES): COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1
InChIKey: KIDXXFXVPLATJJ-KRWDZBQOSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25109
Assay: Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.57, HBA 7, HBD 1, PSA 58.98, QED 0.91
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(C(C)C)C3)cc2)c1
InChIKey: GRMVQHHLVHSDLK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.68, ALogP 5.49, HBA 8, HBD 2, PSA 106.95, QED 0.23
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: RKZNMCJGQKIGHN-RUZDIDTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.68, ALogP 4.64, HBA 9, HBD 3, PSA 127.18, QED 0.2
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1
InChIKey: HZCQRDMHIZZLSG-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 573.65, ALogP 4.25, HBA 9, HBD 3, PSA 127.18, QED 0.23
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(C(C)C)CC3)cc2)c1
InChIKey: JWNAUIYGGMVKPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 599.73, ALogP 6.27, HBA 8, HBD 2, PSA 106.95, QED 0.2
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(C[C@@H](C)O)CC3)cc2)c1
InChIKey: LLWPVHSOAKYKEO-HSZRJFAPSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 615.73, ALogP 5.24, HBA 9, HBD 3, PSA 127.18, QED 0.18
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(C[C@H](C)O)CC3)cc2)c1
InChIKey: LLWPVHSOAKYKEO-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 615.73, ALogP 5.24, HBA 9, HBD 3, PSA 127.18, QED 0.18
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(CC)CC3)cc2)c1
InChIKey: IPPWCZGBJWRXIG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 585.71, ALogP 5.88, HBA 8, HBD 2, PSA 106.95, QED 0.21
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@@H]3CO)s2)c1
InChIKey: CMOCISPQIUCIHX-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 593.71, ALogP 4.7, HBA 10, HBD 3, PSA 127.18, QED 0.2
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@H]3CO)s2)c1
InChIKey: CMOCISPQIUCIHX-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 593.71, ALogP 4.7, HBA 10, HBD 3, PSA 127.18, QED 0.2
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC(O)CC3)s2)c1
InChIKey: UJSUBQLZSOLMFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 593.71, ALogP 4.7, HBA 10, HBD 3, PSA 127.18, QED 0.21
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)c1
InChIKey: HZCQRDMHIZZLSG-XMMPIXPASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.65, ALogP 4.25, HBA 9, HBD 3, PSA 127.18, QED 0.23
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC(F)CC3)cc2)c1
InChIKey: KAILGINXZFOZAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 589.67, ALogP 5.62, HBA 8, HBD 2, PSA 106.95, QED 0.22
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCN(CC)CC3)cc2)c1
InChIKey: GZQQOPBZCXQJAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 600.72, ALogP 4.82, HBA 9, HBD 2, PSA 110.19, QED 0.22
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(CC(C)(C)O)CC3)cc2)c1
InChIKey: SNCPEMWHLQVKGE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 629.76, ALogP 5.63, HBA 9, HBD 3, PSA 127.18, QED 0.17
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(C)CC3)cc2)c1
InChIKey: XIJVCNLGAHCGGX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 571.68, ALogP 5.49, HBA 8, HBD 2, PSA 106.95, QED 0.24
Compound (SMILES): CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC(O)CC3)cc2)c1
InChIKey: AAWYLDWQSWYFGG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 587.68, ALogP 4.64, HBA 9, HBD 3, PSA 127.18, QED 0.22
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@@H]5CO)cc4)c3)c(OCCCOC)cc21
InChIKey: GJLGXSBRASRPQZ-RUZDIDTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 587.68, ALogP 4.64, HBA 9, HBD 3, PSA 127.18, QED 0.2
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)cc4)c3)c(OCCCOC)cc21
InChIKey: GJLGXSBRASRPQZ-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 587.68, ALogP 4.64, HBA 9, HBD 3, PSA 127.18, QED 0.2
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C[C@@H](C)O)C5)cc4)c3)c(OCCCOC)cc21
InChIKey: AYIQEIITPFGZHZ-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.68, ALogP 4.46, HBA 9, HBD 3, PSA 127.18, QED 0.21
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C[C@H](C)O)C5)cc4)c3)c(OCCCOC)cc21
InChIKey: AYIQEIITPFGZHZ-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 587.68, ALogP 4.46, HBA 9, HBD 3, PSA 127.18, QED 0.21
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CC[C@H](O)C5)cc4)c3)c(OCCCOC)cc21
InChIKey: UCNVEKCXCXHODV-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 573.65, ALogP 4.25, HBA 9, HBD 3, PSA 127.18, QED 0.23
Compound (SMILES): CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cc4)c3)c(OCCCOC)cc21
InChIKey: UCNVEKCXCXHODV-XMMPIXPASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ADP-Glo Kinase Assay: In this assay, the inhibitory activity of a test substance against the tyrosine kinase activity of FGFR1 protein is measured.To each well of a flat bottom 96 well white plate (Sumitomo Bakelite Co., Ltd., MS-8496W), 10 ul of FGFR1 protein (Cama Biosciences, Inc., 08-133) solution diluted to 1 ug/mL with an assay buffer (20 mM HEPES NaOH, 0.01% Triton X-100, 2 mM DTT, and 5 mM MgCl2), 10 ul, of an assay buffer solution containing CSK-tide substrate (Ana Spec Inc., 63843) in a final concentration of 1000 nM and ATP (Promega Corporation, V9102) in a final concentration of 58.3 uM, and 5 ul of a test substance diluted with the assay buffer were added, and the reaction was performed at room temperature for 1 hour (kinase reaction). For measuring kinase activity, ADP-Glo Kinase Assay (Promega Corporation, V9102) was used. After the reaction, 25 uL of ADP-Glo reagent was added to each well of the plate, and the reaction was performed at morn temperature for 40 minutes.
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 573.65, ALogP 4.25, HBA 9, HBD 3, PSA 127.18, QED 0.23