lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIKey: JAOMIQIQBBRLQX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 330.3, ALogP 1.76, HBA 6, HBD 2, PSA 111.77, QED 0.52
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(CO)c3)c2c1
InChIKey: BIGXMVQLBMYMJO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.33, ALogP 1.54, HBA 6, HBD 2, PSA 111.77, QED 0.54
Compound (SMILES): COc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIKey: LSNADVQDLSNQPZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 344.33, ALogP 2.06, HBA 6, HBD 1, PSA 100.77, QED 0.56
Compound (SMILES): COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1
InChIKey: SYMYDNJITZGATF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 344.33, ALogP 2.06, HBA 6, HBD 1, PSA 100.77, QED 0.56
Compound (SMILES): COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1O
InChIKey: TZNNRZWASTTWMI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.33, ALogP 1.76, HBA 7, HBD 2, PSA 121, QED 0.53
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(F)c3)c2c1
InChIKey: VKJADGNTZGKQPY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.29, ALogP 2.19, HBA 5, HBD 1, PSA 91.54, QED 0.54
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Br)cc3)c2c1
InChIKey: RIOCPOPOMHEGBN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 12510 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.2, ALogP 2.81, HBA 5, HBD 1, PSA 91.54, QED 0.5
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(N)c3)c2c1
InChIKey: WCRFTHQVBHOPDI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.32, ALogP 1.63, HBA 6, HBD 2, PSA 117.56, QED 0.41
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(CC(N)=O)c3)c2c1
InChIKey: WNZCUVYMPKHQGT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.36, ALogP 1.08, HBA 6, HBD 2, PSA 134.63, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIKey: IOJIGEMYRWLEQO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.41, ALogP 1.42, HBA 7, HBD 2, PSA 137.71, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccccc32)c1
InChIKey: VEXGASXJDARWTC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.4, ALogP 1.55, HBA 6, HBD 2, PSA 113.92, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc(Cl)ccc32)c1
InChIKey: FTLUHHGOIQDJRK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.85, ALogP 2.2, HBA 6, HBD 2, PSA 113.92, QED 0.5
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: BXAIUOQVYPUSEV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.38, ALogP 0.7, HBA 7, HBD 2, PSA 151.7, QED 0.48
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4cn[nH]c4c3)c2c1
InChIKey: MQJRWTVXGBUOTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.33, ALogP 1.93, HBA 6, HBD 2, PSA 120.22, QED 0.45
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc4[nH]ncc34)c2c1
InChIKey: KDFUHGSKLVUMTH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.33, ALogP 1.93, HBA 6, HBD 2, PSA 120.22, QED 0.45
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1
InChIKey: NDVGJTJBERLSGL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.34, ALogP 1.23, HBA 8, HBD 2, PSA 146, QED 0.44
Compound (SMILES): COc1ccc(-c2csc(-c3nc4c(=O)n(C)c(=O)nc-4n(C)n3)c2)cc1OC
InChIKey: RAAKZCWYRZUZBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.44, ALogP 1.79, HBA 10, HBD 0, PSA 101.13, QED 0.5
Compound (SMILES): CCc1ccc(-c2nnc3[nH]c(=O)n(C)c(=O)c3n2)cc1
InChIKey: KBSPANOLHJZNBQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.29, ALogP 0.64, HBA 6, HBD 1, PSA 93.53, QED 0.74
Compound (SMILES): CCc1ccc(-c2cc3c(=O)n(C)c(=O)nc-3n(CC)n2)cc1
InChIKey: YTUPFKFSXNEWPS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.36, ALogP 1.69, HBA 6, HBD 0, PSA 69.78, QED 0.74
Compound (SMILES): CCc1ccc(-c2cnc3c(n2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: LWFMMQURQOHQDD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 1.26, HBA 6, HBD 0, PSA 69.78, QED 0.71
Compound (SMILES): Cc1csc(-c2nc3c(=O)nc(N)nc-3n(C)n2)c1
InChIKey: ZSZLHRUWBZMUDY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 274.31, ALogP 0.69, HBA 8, HBD 1, PSA 99.58, QED 0.7
Compound (SMILES): CC1CN(C)C2=NC(N)=NC(=O)C2N1
InChIKey: LGFJIGWZXJOMTQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 195.23, ALogP -1.47, HBA 5, HBD 2, PSA 83.08, QED 0.49
Compound (SMILES): O=c1nc2n(Cc3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: AGLGWOKBZMIXRM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.77, ALogP 2.89, HBA 4, HBD 1, PSA 67.75, QED 0.57
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(Cl)cc32)cc1
InChIKey: NFSOHQPGBVJUQL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): Cn1c(=O)nc2n(-c3ccccc3)c3cc(Cl)ccc3cc-2c1=O
InChIKey: PYDGCGLSTRWGDV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.77, ALogP 2.84, HBA 5, HBD 0, PSA 56.89, QED 0.5
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3c(Cl)cccc3cc-2c(=O)[nH]1
InChIKey: YVSMZEICTKINIT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.74, ALogP 2.83, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3ccc(Cl)cc3cc-2c(=O)[nH]1
InChIKey: FXRJGHFGRXIXMM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.74, ALogP 2.83, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(Cl)cc21
InChIKey: SCSZJLJZCVPTFN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.67, ALogP 1.38, HBA 4, HBD 1, PSA 67.75, QED 0.62
Compound (SMILES): O=c1nc2n(C3CC3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: RHVRKWXYOCOSDC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.71, ALogP 2.18, HBA 4, HBD 1, PSA 67.75, QED 0.7
Compound (SMILES): O=c1nc2n(C3CCCCC3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: LSHWAMDLPHBFJF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.79, ALogP 3.35, HBA 4, HBD 1, PSA 67.75, QED 0.7
Compound (SMILES): O=c1nc2n(C3CCNCC3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: OHASFJZLCPWABZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.78, ALogP 1.77, HBA 5, HBD 2, PSA 79.78, QED 0.67
Compound (SMILES): O=c1nc2n(-c3ccc(O)cc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: GCWHBACBRZCRNJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.74, ALogP 2.54, HBA 5, HBD 2, PSA 87.98, QED 0.52
Compound (SMILES): COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(Cl)cc32)cc1
InChIKey: CKQFRQUGJSKBAD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.77, ALogP 2.84, HBA 5, HBD 1, PSA 76.98, QED 0.56
Compound (SMILES): O=c1nc2n(-c3cccc(O)c3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: JAGVCTQKQHOVNR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.74, ALogP 2.54, HBA 5, HBD 2, PSA 87.98, QED 0.52
Compound (SMILES): O=c1nc2n(-c3ccccc3O)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: QMQROIXSBGJOHI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 27480 nM (pChEMBL 4.559999942779541)
Descriptors: MW 339.74, ALogP 2.54, HBA 5, HBD 2, PSA 87.98, QED 0.52
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3cc(C(F)(F)F)ccc3cc-2c(=O)[nH]1
InChIKey: XGSBPBLXZMDSRW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.29, ALogP 3.2, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1
InChIKey: KJCUSTLTHCEPIZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 314.3, ALogP 2.05, HBA 5, HBD 1, PSA 91.54, QED 0.54
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIKey: ZGRZTJZRHOLFOO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.3, ALogP 1.76, HBA 6, HBD 2, PSA 111.77, QED 0.52
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C3CC3)n2)cc1
InChIKey: TYBINYZSBLSBOJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.36, ALogP 1.4, HBA 7, HBD 0, PSA 82.67, QED 0.73
Compound (SMILES): CCCn1nc(-c2ccc(CC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: KUTPXBGTXYTKCV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.37, ALogP 1.48, HBA 7, HBD 0, PSA 82.67, QED 0.73
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(CC3CC3)n2)cc1
InChIKey: KSBNRFBJXUKDSX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.38, ALogP 1.48, HBA 7, HBD 0, PSA 82.67, QED 0.72
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(-c3ccccc3)n2)cc1
InChIKey: MKMZPUKJXSBQDH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.06, HBA 7, HBD 0, PSA 82.67, QED 0.56
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(Cc3ccccc3)n2)cc1
InChIKey: GALGVCVIHIDPGV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 373.42, ALogP 2.11, HBA 7, HBD 0, PSA 82.67, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc3c(=O)[nH]c(=O)nc-3n(C)n2)cc1
InChIKey: QJHHUDXCWCVHTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.29, ALogP 0.59, HBA 6, HBD 1, PSA 93.53, QED 0.74
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(-c4ccccc4)c(=O)nc-3n(C)n2)cc1
InChIKey: ATKXRXZNTMCZMI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.39, ALogP 2.06, HBA 7, HBD 0, PSA 82.67, QED 0.56
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3n(C)n2)cc1
InChIKey: XMHOQMWWBQSINS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.42, ALogP 2.11, HBA 7, HBD 0, PSA 82.67, QED 0.55
Compound (SMILES): Cn1nc(C2CC2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: CRJCUHSLJMTKRQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 233.23, ALogP -0.75, HBA 7, HBD 0, PSA 82.67, QED 0.65
Compound (SMILES): Cn1nc(C2CCCC2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: ZLWOYPWDKCWPKJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.29, ALogP 0.03, HBA 7, HBD 0, PSA 82.67, QED 0.72
Compound (SMILES): Cn1nc(C2CCCCC2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: YXZLCGITBCMMSE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 275.31, ALogP 0.42, HBA 7, HBD 0, PSA 82.67, QED 0.75
Compound (SMILES): Cn1nc(C2CCOCC2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OZOWOEMUGJPNMF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 277.28, ALogP -0.73, HBA 8, HBD 0, PSA 91.9, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: BBKJERLRZBPKAC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.82, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(OC(F)F)c1
InChIKey: DRZALQOLHALGMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 311.72, ALogP 4.12, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: MTLMZCZRKSZHMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SZIRHJGXOWJXHP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)cc1
InChIKey: FMDJWILQDZOIJD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(Cl)c1
InChIKey: GYLKRIVTRMDYQY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIKey: HTHVHCRUUPPVKH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 313.71, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: LJJYYLQQWXVYCC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.74, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Br)cc1S(=O)(=O)N(C)C
InChIKey: WNENMVAJKIKCFD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.32, ALogP 3.19, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: RGNMBDJXFAUEJV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.84, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: ZQHMWVMYWRKPGW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.42, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C
InChIKey: RSVUXIBHANUPFG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 333.41, ALogP 2.89, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
InChIKey: XSQDVJOFONQLSQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl
InChIKey: FEGDABVRKQZXDI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.89, ALogP 3.85, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: IWBPXSNYJYEDGQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 363.44, ALogP 2.9, HBA 4, HBD 2, PSA 87.74, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C
InChIKey: ZYWAYNOCYAFREA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C
InChIKey: QOJFAVDUJMWKRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: SVSSCJZXCABQGT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: APCRSSNOIQOSHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.41, ALogP 3.91, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: BBOQOJFALKBXRB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.91, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C
InChIKey: PLJCMVQIRQRQES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.42, ALogP 2.76, HBA 4, HBD 2, PSA 102.3, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1F
InChIKey: WDKOZUZJQIVTGI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.79, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(NC1(Cc2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: NRXSHWGSSDJHRF-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.55, ALogP 4.24, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC1(c2ccccc2)CCCCCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: ZIZKBADULYHNQY-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.64, ALogP 5.58, HBA 6, HBD 3, PSA 91.55, QED 0.31
Compound (SMILES): Cc1ccc(C2(NC(=O)c3ccc4nc(N[C@H]5CC[C@H](O)CC5)c5nccn5c4c3)CC2)cc1
InChIKey: DYKHPUDSEYVCKM-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.56, ALogP 4.33, HBA 6, HBD 3, PSA 91.55, QED 0.42
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: JQJIBNBBOIZWBL-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.98, ALogP 4.67, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: MFJOWCFANZXQBU-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.53, ALogP 4.16, HBA 6, HBD 3, PSA 91.55, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: WRXMCDABCCZKSX-NSISKUIASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.52, ALogP 4.09, HBA 6, HBD 3, PSA 91.55, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12)c1ccccc1
InChIKey: WFYUFAQIJPPDOY-NSISKUIASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.52, ALogP 4.09, HBA 6, HBD 3, PSA 91.55, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: FULGJPNHMAABCL-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.5, ALogP 3.53, HBA 6, HBD 3, PSA 91.55, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12
InChIKey: VPKUQFDACRBWRC-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.5, ALogP 3.53, HBA 6, HBD 3, PSA 91.55, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: WRXMCDABCCZKSX-VDGAXYAQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.52, ALogP 4.09, HBA 6, HBD 3, PSA 91.55, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: LZLQWVSFCFCTJH-ACRUOGEOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.55, ALogP 4.48, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: LZLQWVSFCFCTJH-NJDAHSKKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.55, ALogP 4.48, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: KLRKVNKANBJQPN-ZJOUEHCJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 4, PSA 111.78, QED 0.36
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: KLRKVNKANBJQPN-SFHLNBCPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 4, PSA 111.78, QED 0.36
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: ZLEVCWSCDUVECC-YPAWHYETSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.58, ALogP 4.87, HBA 6, HBD 3, PSA 91.55, QED 0.37
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: RKFMCVPZLJUKIZ-PQNGQFLHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.58, ALogP 4.73, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: HLUAFWCWKVXVRS-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.6, ALogP 5.12, HBA 6, HBD 3, PSA 91.55, QED 0.31
Compound (SMILES): O=C(N[C@H](CCO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: RPRVUOXQEPYKOZ-NJDAHSKKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.55, ALogP 3.45, HBA 7, HBD 4, PSA 111.78, QED 0.34
Compound (SMILES): COC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: PNOPFJMZPHWHBQ-KCZVDYSFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.55, ALogP 3.72, HBA 7, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CC(C)(NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: UOWIBRHHTRGSJK-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.55, ALogP 4.26, HBA 6, HBD 3, PSA 91.55, QED 0.43
Compound (SMILES): CCC(CC)(NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: SMHAPWOYYUVEBT-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.61, ALogP 5.04, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: YOOLXKXFWTXRHM-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.54, ALogP 4.02, HBA 6, HBD 3, PSA 91.55, QED 0.44
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: URIYMQCUCRGNDA-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.56, ALogP 4.41, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(NC1(c2ccccc2)CCCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: BSHWWJYMPAALDN-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.59, ALogP 4.8, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC1(c2ccccc2)CCCCC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: LIZQSOPJVDDPON-YHBQERECSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 483.62, ALogP 5.19, HBA 6, HBD 3, PSA 91.55, QED 0.36
Compound (SMILES): c1ccc2c(c1)nc(NC1CCCCC1)c1nccn12
InChIKey: IISNBBGJNFIHDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.35, ALogP 3.63, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3ccnc23)cc1
InChIKey: ZOZFYKGGFJBPBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.35, ALogP 3.54, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): c1ccc(CNc2nc3ccccc3n3ccnc23)cc1
InChIKey: PCKUMDJKBIBFBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 274.33, ALogP 3.49, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): FC1(F)CCC(Nc2nc3ccccc3n3ccnc23)CC1
InChIKey: FGQIQTKNMOQROC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.33, ALogP 3.87, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc3ccccc3n3ccnc23)CC1
InChIKey: MZGBGAAQGBWIMC-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.46, ALogP 2.15, HBA 6, HBD 2, PSA 88.39, QED 0.75
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc3ccccc3n3ccnc23)CC1
InChIKey: SLRYZMCLDXWSON-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.36, ALogP 2.56, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc3ccccc3n3ccnc23)CC1
InChIKey: ZEIJYVUCKPFEQO-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 282.35, ALogP 2.6, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc3ccccc3n3cccc23)CC1
InChIKey: DONHVQVSPBVSCM-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.2, HBA 4, HBD 2, PSA 49.56, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](NC2=Nc3ccccc3N3CCN=C23)CC1
InChIKey: UBICNGPBLDVDFB-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 284.36, ALogP 1.84, HBA 5, HBD 2, PSA 60.22, QED 0.83
Compound (SMILES): O=C(O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: NFSLUNNYNIQGSX-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.36, ALogP 2.3, HBA 6, HBD 3, PSA 99.75, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12
InChIKey: WFGPBNFFYVTNIS-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.36, ALogP 2.3, HBA 6, HBD 3, PSA 99.75, QED 0.68