lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: LQRMREXDSWNGEJ-WIOPSUGQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.47, ALogP 5.73, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(C4CC4)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: UUPZBGPDEPZRNL-LBNVMWSVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 556.53, ALogP 5.59, HBA 3, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Br)cn3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: WQUXLRVVRRBKCO-GBXCKJPGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 596.35, ALogP 4.87, HBA 4, HBD 0, PSA 73.82, QED 0.51
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JCJPMSLGXSUYHY-XUZZJYLKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.91, ALogP 4.33, HBA 4, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): CC(=O)N1CCC(CN2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: YGWRUECJIONJNP-JYFHCDHNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 536.93, ALogP 5.84, HBA 3, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WYMUYTPWSDFTKB-XUZZJYLKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 600.47, ALogP 4.7, HBA 4, HBD 1, PSA 81.16, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: NAEMOVQWYAJZGQ-XUZZJYLKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 611.36, ALogP 4.44, HBA 4, HBD 1, PSA 81.16, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: XAZRLGKDSDARME-WMZHIEFXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Human NK1 Receptor Binding Assay: IM-9 cells (2×10^5 cells/mL) were cultured for 3 days after inoculation, and centrifuged at 500×g for 10 min to give cell pellets. The obtained pellets were washed with PBS (Phosphate-Buffered saline) (GIBCO), disrupted in buffer A (50 mM Tris-hydrochloric acid buffer (Tris-HCl) (pH 7.4) containing 120 mM sodium chloride, 5 mM potassium chloride, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF (p-amidinophenylmethanesulfonyl fluoride hydrochloride) and 1 mM ethylenediaminetetraacetic acid (EDTA)) using a Polytron homogenizer (Kinematika, Germany), and centrifuged at 100,000×g for 40 min. The precipitation fraction was suspended in buffer B (50 mM Tris-HCl (pH 7.4), 0.02% bovine serum albumin, 2 μg/mL chymostatin, 40 μg/mL bacitracin, 40 μg/mL APMSF, 3 mM manganese dichloride (MnCl2)) and cryopreserved (−80° C.) as a receptor reference standard. Buffer B (50 μL) was added to a 96-well microassay plate (Corning Incorporated). The membrane reference standard suspended in buffer B at 250 μg/mL was added by 50 μL. A measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the total binding, 4 μM non-labeled SP diluted with a measurement buffer containing 2% dimethyl sulfoxide was added by 50 μL to examine the non-specific binding, and a test compound diluted with a measurement buffer (containing 2% dimethyl sulfoxide) was added by 50 μL to examine the binding inhibitory activity of the test compound. Furthermore, 400 μM 125I-Bolton-Hunter-SP (BH-SP) solution was added to each well by 50 μL. After reaction at room temperature for 30 min, the reaction was quenched using a cell harvester (PerkinElmer) by rapid filtration on a GF/C filter plate (PerkinElmer), and the cells were washed 10 times with 250 μL of a 50 mM Tris-hydrochloric acid buffer (pH 7.4) containing 0.02% bovine serum albumin. The GF/C filter plate was dried, MicroScinti-0 (PerkinElmer) was added by 20 μL, and the radioactivity was measured on a TopCount (PerkinElmer). The GF/C filter plate was immersed in 0.3% polyethyleneimine for one day before use.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 601.45, ALogP 4.09, HBA 5, HBD 1, PSA 94.05, QED 0.56
Compound (SMILES): Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21
InChIKey: MAZKPYXDQCNDAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.61, ALogP 5.36, HBA 8, HBD 1, PSA 89.58, QED 0.35
Compound (SMILES): C=Cc1nc(NC(=O)Nc2ccc(N3CCNCC3)cc2)nn1C(=C)c1ccc(S(C)(=O)=O)cc1
InChIKey: IMNDRGLFDWUUKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 493.59, ALogP 2.9, HBA 8, HBD 3, PSA 121.25, QED 0.46
Compound (SMILES): c1ccc(Nc2nc3ccccn3n2)cc1
InChIKey: VWOFJVJNDKWBMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1089.1 nM (pChEMBL 5.960000038146973)
Descriptors: MW 210.24, ALogP 2.47, HBA 4, HBD 1, PSA 42.22, QED 0.71
Compound (SMILES): COc1ccccc1-c1cccn2nc(Nc3ccc(N4CCOCC4)cc3)nc12
InChIKey: XPMADOIEAZDSIP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 6499 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.47, ALogP 3.99, HBA 7, HBD 1, PSA 63.92, QED 0.55
Compound (SMILES): c1cncc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIKey: JLMRFJKWOKQWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1223.2 nM (pChEMBL 5.909999847412109)
Descriptors: MW 372.43, ALogP 3.37, HBA 7, HBD 1, PSA 67.58, QED 0.59
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cn1
InChIKey: BJVZDCXSMQTJDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 402.46, ALogP 3.38, HBA 8, HBD 1, PSA 76.81, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)cc1
InChIKey: UAIRELYYNQRVKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.59, ALogP 4.02, HBA 8, HBD 1, PSA 88.83, QED 0.41
Compound (SMILES): c1cc(-c2ccncc2)c2nc(Nc3ccc(N4CCOCC4)cc3)nn2c1
InChIKey: KOZOUMAVURYFHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 174.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 372.43, ALogP 3.37, HBA 7, HBD 1, PSA 67.58, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIKey: RYAAAOAVTHIWNS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1
InChIKey: DDCWXVYSPVWVJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 477.59, ALogP 4.02, HBA 8, HBD 1, PSA 88.83, QED 0.41
Compound (SMILES): c1cc(-c2ccncc2)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nn2c1
InChIKey: QLCNBEZQPPWABN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 4.01, HBA 7, HBD 1, PSA 67.58, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIKey: ABAZBGAFXDSPNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCCCC5)cc4)nc23)cc1
InChIKey: VAUIACNIBVKXOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3ccc(C(F)(F)F)cc3)cccn2n1
InChIKey: FKHBTFNQFIFEAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 384.36, ALogP 5.17, HBA 5, HBD 1, PSA 51.45, QED 0.53
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3cccc(C(F)(F)F)c3)cccn2n1
InChIKey: YIUIRLHMNSWPQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 384.36, ALogP 5.17, HBA 5, HBD 1, PSA 51.45, QED 0.53
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3ccccc3)cccn2n1
InChIKey: XVGUTEZHWPVSQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CNC(=O)c1cccc(-c2cccn3nc(Nc4ccccc4OC)nc23)c1
InChIKey: YMOOLOQYGODNRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.51, HBA 6, HBD 2, PSA 80.55, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(-c2cccn3nc(Nc4ccccc4OC)nc23)cc1
InChIKey: ZURNMMAFVYXNHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.51, HBA 6, HBD 2, PSA 80.55, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OCCN5CCOCC5)cc4)nc23)cc1
InChIKey: BIRREBZZUBOXQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 493.59, ALogP 3.25, HBA 9, HBD 1, PSA 98.06, QED 0.4
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)ccc21
InChIKey: KEYAWUQTUPKGOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 474.63, ALogP 5.89, HBA 6, HBD 1, PSA 76.36, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4cccc(N5CCOCC5)c4)nc23)c1
InChIKey: GUQQEQQDSIZYCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc3c(N4CCN(C)CC4)cccn3n2)cc1
InChIKey: GVDUIWDMNJXLGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 338.42, ALogP 2.23, HBA 7, HBD 1, PSA 57.93, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc3c(N4CCS(=O)(=O)CC4)cccn3n2)cc1
InChIKey: UUYOSAHDWRDNFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 373.44, ALogP 1.72, HBA 8, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc3c(N4CCN(S(C)(=O)=O)CC4)cccn3n2)cc1
InChIKey: KNIXMNHHNRKWKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.48, ALogP 1.56, HBA 8, HBD 1, PSA 92.07, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc3c(C4=CCN(S(C)(=O)=O)CC4)cccn3n2)cc1
InChIKey: STGHZPGFCOXZTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.48, ALogP 2.53, HBA 7, HBD 1, PSA 88.83, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3nc(Nc4ccc(N5CCOCC5)cc4)nn3c2)cc1
InChIKey: FNEANCCIHAMFDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cn4n3)cc2)CC1
InChIKey: FEBZOKDUBAJIIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2973.1 nM (pChEMBL 5.53000020980835)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc3c(Nc4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: XGCIZHNKUOIIEC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 3.63, HBA 8, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc3c(-c4cn[nH]c4)cccn3n2)cc1
InChIKey: AEQSIQIRYJGIBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 306.33, ALogP 2.87, HBA 6, HBD 2, PSA 80.13, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc3c(NC4CCN(S(C)(=O)=O)CC4)cccn3n2)cc1
InChIKey: UDVKQXDUJNTWCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 416.51, ALogP 2.32, HBA 8, HBD 2, PSA 100.86, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc3c(-c4cnn(S(C)(=O)=O)c4)cccn3n2)cc1
InChIKey: OVNJGZGWZIASDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 384.42, ALogP 2.15, HBA 9, HBD 1, PSA 103.41, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(CN5CCOCC5)cc4)nc23)cc1
InChIKey: SAAXJKHETSFHLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.56, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: AIBAKAUVZZZFCN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1126.1 nM (pChEMBL 5.949999809265137)
Descriptors: MW 476.61, ALogP 3.29, HBA 8, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)nc23)cc1
InChIKey: RSWFIHZBGFTNAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 662.51, ALogP 5.68, HBA 9, HBD 1, PSA 119.73, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(CN5CCOCC5)c4)nc23)cc1
InChIKey: IAFPLLCIBBXSHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.56, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc3c(Nc4ccccc4S(C)(=O)=O)cccn3n2)cc1
InChIKey: BTLYPRUGXBAEDI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.47, ALogP 3.63, HBA 8, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(CS(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: KPMKSQBHJBIPFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 476.61, ALogP 3.44, HBA 8, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cc4)nc23)cc1
InChIKey: LIQZZZOADFYIDR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.67, ALogP 3.84, HBA 9, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): CN1CCC(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: VEAVKJXAAKWVEK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 568.8 nM (pChEMBL 6.25)
Descriptors: MW 461.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)cc3)CC2)CC1
InChIKey: ITNRXSYBGVLICN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 545.71, ALogP 3.76, HBA 9, HBD 1, PSA 86.08, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1
InChIKey: XSEFAPQYUPBDKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.63, ALogP 4.07, HBA 8, HBD 1, PSA 82.84, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(=O)(=O)N(C)C)cc5)cccn4n3)cc2)CC1
InChIKey: RSQOIXLURJFXDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 491.62, ALogP 3.14, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): COc1ccccc1-c1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12
InChIKey: PUHYVRZKFOQFBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): COc1ccccc1-c1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12
InChIKey: CIMSNKLORQZMGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 219.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIKey: CUSVZMSBVMFMOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5cccc(S(C)(=O)=O)c5)cccn4n3)c2)CC1
InChIKey: ISDFUPUPKFZYPN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1255.1 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: HPJYKOYKZDLYMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: VJWKJEUKWZKPGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)cc2)CC1
InChIKey: AJUSGEPLXKONFK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1247.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.48, ALogP 4.91, HBA 6, HBD 1, PSA 48.7, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: QQDGXNFUAFBWBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 6499 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1
InChIKey: SGPVCMHRSCYJRG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1
InChIKey: DQLZJRWBFFYECR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.59, ALogP 3.37, HBA 9, HBD 2, PSA 94.87, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nc2c(Nc3ccccc3S(C)(=O)=O)cccn2n1
InChIKey: MIUHSYGUAWKOPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 3.02, HBA 9, HBD 2, PSA 122.53, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)cc2)CC1
InChIKey: XEBHWFJSWBFHLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 531.69, ALogP 3.12, HBA 9, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2)CC1
InChIKey: NPELBSOBEYYYKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 531.69, ALogP 3.12, HBA 9, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: MLDSOIRRMCMRDT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 379.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.59, ALogP 3.37, HBA 9, HBD 2, PSA 94.87, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1
InChIKey: NDTNQPJKGSCGGP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.59, ALogP 4.02, HBA 8, HBD 1, PSA 88.83, QED 0.41