lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12
InChIKey: HLFDPFRAZPVEKE-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3)cc12
InChIKey: OMUSIEAIODSWLE-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12
InChIKey: JPLLCRNRSHLGBN-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1
InChIKey: DMYNPXQDQNLGFR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 439.45, ALogP 4.35, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: LEFDLEYZSDTVMO-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIKey: AXYBCGSXWXDRFQ-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 429.45, ALogP 4.39, HBA 6, HBD 1, PSA 78.96, QED 0.61
Compound (SMILES): Nc1ncc(-c2ccc3[nH]nc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GQCHSJRNLCGUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: ZTWXZFSVBMVSQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 281.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.43, ALogP 5.09, HBA 4, HBD 2, PSA 67.59, QED 0.47
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: UQZFPLZZLBNFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 177.54 nM (pChEMBL 6.75)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): CNc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GWSMWULJBQJZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 234.41 nM (pChEMBL 6.630000114440918)
Descriptors: MW 357.44, ALogP 4.94, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CSc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: VUMJPTVXDFKVCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 374.49, ALogP 5.62, HBA 5, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)s1
InChIKey: ULCBWFFBEDGJOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 199.14 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.35, ALogP 4.21, HBA 4, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: TYUZGXHLSQZYAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.37, ALogP 2.91, HBA 6, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCCC5)n4)c3c2)s1
InChIKey: WHKBERSELXLKHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.46, ALogP 3.93, HBA 6, HBD 2, PSA 83.72, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCOCC5)n4)c3c2)s1
InChIKey: PHEIFHNTKMTUTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 17.42 nM (pChEMBL 7.760000228881836)
Descriptors: MW 378.46, ALogP 3.17, HBA 7, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): CC(C)Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: OLWSXGZFLPJRBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.45, ALogP 4.15, HBA 6, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCC5)n4)c3c2)s1
InChIKey: LYSVYDGAEVIKAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.49, ALogP 4.69, HBA 6, HBD 3, PSA 92.51, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCCC5)n4)c3c2)s1
InChIKey: UTWVEJOBAALHSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.52, ALogP 5.08, HBA 6, HBD 3, PSA 92.51, QED 0.45
Compound (SMILES): Nc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: NVEXZMGIURASMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.36, ALogP 2.31, HBA 7, HBD 3, PSA 119.39, QED 0.52
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCCC5)n4)c3c2)s1
InChIKey: XOVBYWVIFNEHJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.45, ALogP 3.33, HBA 7, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCOCC5)n4)c3c2)s1
InChIKey: JHCXRIDGVGVKMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.45, ALogP 2.56, HBA 8, HBD 2, PSA 105.84, QED 0.56
Compound (SMILES): CC(C)Nc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: SXGXDOZGWJTWBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 1.754 nM (pChEMBL 8.760000228881836)
Descriptors: MW 351.44, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): CCSc1nc(Nc2cccc(F)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: NIAVOXWSIGNJIM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.52, ALogP 5.62, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): CCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: NARPAPOKJAZNIR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.97, ALogP 6.14, HBA 6, HBD 1, PSA 55.63, QED 0.29
Compound (SMILES): CCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: DEQGVIVXEPZJRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 468.42, ALogP 6.25, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CCSc1nc(Nc2cccc(O)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: CCXWTKZSYDAQLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.53, ALogP 5.19, HBA 7, HBD 2, PSA 75.86, QED 0.33
Compound (SMILES): CC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: XJFSIKHNSJQSFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 474.63, ALogP 4.8, HBA 8, HBD 1, PSA 68.1, QED 0.28
Compound (SMILES): CC(Cn1ncc2c(Nc3cccc(F)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: MNVBUUPWWVLFBQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.62, ALogP 4.94, HBA 8, HBD 1, PSA 68.1, QED 0.26
Compound (SMILES): CC(Cn1ncc2c(Nc3cccc(Cl)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: ZVBOQDFXWNGDLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 509.08, ALogP 5.45, HBA 8, HBD 1, PSA 68.1, QED 0.24
Compound (SMILES): CC(Cn1ncc2c(Nc3cccc(O)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1.Cl
InChIKey: CCNOBLMLVWIHBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.63, ALogP 4.5, HBA 9, HBD 2, PSA 88.33, QED 0.26
Compound (SMILES): CSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VADPBYPWJLBNMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.92, ALogP 4.98, HBA 7, HBD 2, PSA 75.86, QED 0.26
Compound (SMILES): CCCCSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: IHSVKLJWXGPPOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454, ALogP 6.15, HBA 7, HBD 2, PSA 75.86, QED 0.14
Compound (SMILES): CC(C)Sc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: XFBXMVBTESXVPH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.97, ALogP 6.05, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): CC(C)Sc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZCGHDXWCGBJEHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.96, ALogP 6.19, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CC(C)Sc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: QAIYFDDOMJDDBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 502.87, ALogP 6.81, HBA 6, HBD 1, PSA 55.63, QED 0.17
Compound (SMILES): CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: UUXGWAWTZHFHHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.97, ALogP 5.76, HBA 7, HBD 2, PSA 75.86, QED 0.22
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)nc(SC3CCCC3)nc21)c1ccccc1
InChIKey: PTJTVFVEJBDKRO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.01, ALogP 6.58, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): Fc1cccc(Nc2nc(SC3CCCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: FMSOZEKXLIPXKV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468, ALogP 6.72, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): Oc1cccc(Nc2nc(SC3CCCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: QZGNMSFUFGRNIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.01, ALogP 6.29, HBA 7, HBD 2, PSA 75.86, QED 0.25
Compound (SMILES): ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: TWWILBWAYDXBCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.95, ALogP 5.74, HBA 8, HBD 1, PSA 68.1, QED 0.16
Compound (SMILES): COC(Cn1c(SCC#N)nc(-c2ccc(F)cc2)c1-c1ccnc(F)c1)OC
InChIKey: BTRBVRUVAKEYKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.45, ALogP 4.12, HBA 7, HBD 0, PSA 72.96, QED 0.31
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: WBOHIDITFNXQBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.46, ALogP 3.51, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)N(C)C)n2C)ccn1
InChIKey: OUELWBJKGPHPKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.51, ALogP 3.43, HBA 6, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)O)n2C)ccn1
InChIKey: RAHONVSVCITSAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.44, ALogP 3.42, HBA 6, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): CC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: QWWPWWKJOUHOAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 398.46, ALogP 3.93, HBA 6, HBD 1, PSA 76.88, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCC(=O)O)n2C)ccn1
InChIKey: DQAXOJBNTQVNHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.46, ALogP 3.81, HBA 6, HBD 2, PSA 97.11, QED 0.57
Compound (SMILES): COC(Cn1c(SCCC(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: UXPFOGYZAHSDQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.54, ALogP 3.9, HBA 8, HBD 2, PSA 115.57, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C)ccn1
InChIKey: CEUMJZPOGFBDDM-NTMALXAHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.45, ALogP 3.94, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): COC(Cn1c(S/C=C\C(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: QJLJKYOXNJDYMM-LUAWRHEFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.53, ALogP 4.02, HBA 8, HBD 2, PSA 115.57, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CC2)ccn1
InChIKey: YMRWBKJYJJXFPZ-LUAWRHEFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 438.48, ALogP 4.73, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCC2)ccn1
InChIKey: CMNVQEMSBQLCIT-BENRWUELSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.51, ALogP 5.13, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCCC2)ccn1
InChIKey: BBAVPRQJJGDYDV-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.54, ALogP 5.52, HBA 6, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CCCCC2)ccn1
InChIKey: GTIQIAGCTCXGCN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 480.57, ALogP 5.91, HBA 6, HBD 2, PSA 97.11, QED 0.32
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CC2)ccn1
InChIKey: PPJNVHSJLHVKBI-LUAWRHEFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.51, ALogP 4.81, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CCCCC2)ccn1
InChIKey: ZGDGIGKBBZVIEF-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.59, ALogP 5.98, HBA 6, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CCCO2)ccn1
InChIKey: MSQAJMDTOWUMOF-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.54, ALogP 4.58, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(O)CO)ccn1
InChIKey: ZFONSHFOHVPFKD-CLFYSBASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 472.5, ALogP 2.75, HBA 8, HBD 4, PSA 137.57, QED 0.28
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2C2CCCCC2)ccn1
InChIKey: ZNXYLXPOVFQCEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.67, ALogP 5.92, HBA 7, HBD 3, PSA 117.34, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2C)ccn1
InChIKey: OOLTXYZDVJJMMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.55, ALogP 3.95, HBA 7, HBD 3, PSA 117.34, QED 0.48
Compound (SMILES): COC(Cn1c(SC2CCC(C(=O)O)CC2O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: QRBCLMPGNQXVQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 558.63, ALogP 4.03, HBA 9, HBD 3, PSA 135.8, QED 0.32
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2CC2CCCO2)ccn1
InChIKey: IMDLEWGYIJSJML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 554.64, ALogP 4.59, HBA 8, HBD 3, PSA 126.57, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CC1
InChIKey: ZJRIWXARVRPGQC-ACCUITESSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.54, ALogP 5.21, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): CCOC(=O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC(OC)OC
InChIKey: CQGOMTMYTOAMCP-ACCUITESSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 514.58, ALogP 4.5, HBA 9, HBD 1, PSA 104.57, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC1CC1
InChIKey: SUHMGFPSMXQUNJ-ACCUITESSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.57, ALogP 5.29, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C/C(=O)O)n2CC2CC2)ccn1
InChIKey: PPJNVHSJLHVKBI-PKNBQFBNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.51, ALogP 4.81, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(Sc3cccc(I)n3)n2C2CCCCC2)ccn1
InChIKey: GCKKLKCOSMLACG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 613.5, ALogP 7.37, HBA 6, HBD 1, PSA 72.7, QED 0.18
Compound (SMILES): COC(Cn1c(SCC#N)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CC2)c1)OC
InChIKey: PZILHQVGAVFRNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.54, ALogP 4.56, HBA 8, HBD 1, PSA 84.99, QED 0.36
Compound (SMILES): COC(Cn1c(S/C=C\C(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CC2)c1)OC
InChIKey: DIPZBRONJOMUFV-BENRWUELSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.55, ALogP 4.63, HBA 8, HBD 2, PSA 98.5, QED 0.23
Compound (SMILES): CCC(C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(OC)OC)ccn1
InChIKey: CPLDEGFBMDVVMO-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.6, ALogP 5.27, HBA 8, HBD 2, PSA 98.5, QED 0.2
Compound (SMILES): CCNC(=O)N1CCC(Nc2cc(-c3c(-c4ccc(F)cc4)nc(S/C=C\C(=O)O)n3C)ccn2)CC1
InChIKey: IFQKWVFKEBTLIM-PTNGSMBKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.62, ALogP 4.58, HBA 7, HBD 3, PSA 112.38, QED 0.29
Compound (SMILES): O=C(O)/C=C\Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)n1CC1CC1
InChIKey: HGNBJCGHXCRROP-SQFISAMPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.57, ALogP 6.6, HBA 6, HBD 2, PSA 80.04, QED 0.21
Compound (SMILES): O=C(O)/C=C/Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)n1CC1CC1
InChIKey: HGNBJCGHXCRROP-FYWRMAATSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 486.57, ALogP 6.6, HBA 6, HBD 2, PSA 80.04, QED 0.21
Compound (SMILES): O=C(O)/C=C\Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ARVSBTXGNYKBJK-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.48, ALogP 5.71, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCOC(=O)/C=C\Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IVUHAOSDDKKRTF-SQFISAMPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.53, ALogP 6.19, HBA 6, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CSc1cc(-c2cccs2)[nH]c(=O)c1C#N
InChIKey: AFXHPAQWPHPFBJ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.33, ALogP 2.7, HBA 4, HBD 1, PSA 56.65, QED 0.83
Compound (SMILES): CSc1cc(-c2cccc(Cl)c2)[nH]c(=O)c1C#N
InChIKey: LBQTWIRKFMTMEY-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.75, ALogP 3.29, HBA 3, HBD 1, PSA 56.65, QED 0.86
Compound (SMILES): COc1ccccc1-c1cc(SC)c(C#N)c(=O)[nH]1
InChIKey: NIKCWUVRVGVJGM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.33, ALogP 2.64, HBA 4, HBD 1, PSA 65.88, QED 0.87
Compound (SMILES): COc1cccc(-c2cc(SC)c(C#N)c(=O)[nH]2)c1
InChIKey: TUVARXJSYRADOF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.33, ALogP 2.64, HBA 4, HBD 1, PSA 65.88, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(SC)c(C#N)c(=O)[nH]2)cc1
InChIKey: ZUZDXXHSEMWLSJ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.33, ALogP 2.64, HBA 4, HBD 1, PSA 65.88, QED 0.87
Compound (SMILES): CSc1cc(-c2ccccn2)[nH]c(=O)c1C#N
InChIKey: CZQYFHRTDLTZIH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 243.29, ALogP 2.03, HBA 4, HBD 1, PSA 69.54, QED 0.82
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(C(=O)O)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: DYVOFZNYRIDQOP-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.34, ALogP 3.29, HBA 4, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): COc1cccc(-c2cc(-c3cccc(C(=O)O)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: PKCVQFDJYMDABD-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 346.34, ALogP 3.29, HBA 4, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(N)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: DIIXOAUZYYOLKB-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.17, HBA 4, HBD 2, PSA 91.9, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(-c3cccc(N)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: QBRRELDRSUBUHI-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.35, ALogP 3.17, HBA 4, HBD 2, PSA 91.9, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(-c3cccc(OC)c3)[nH]c(=O)c2C#N)cc1
InChIKey: YOURKDRSECYPCZ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.43, ALogP 3.73, HBA 4, HBD 3, PSA 107.01, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(=O)[nH]2)c1
InChIKey: ISBIZBWNJJCIBG-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.32, ALogP 2.98, HBA 4, HBD 1, PSA 78.77, QED 0.81
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(NC(C)=O)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: SLZNDCNKKFZQMN-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.39, ALogP 3.55, HBA 4, HBD 2, PSA 94.98, QED 0.74
Compound (SMILES): COc1cccc(-c2nc(SC)c(C#N)c(=O)[nH]2)c1
InChIKey: VSVAIUKHFKSTIR-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.32, ALogP 2.04, HBA 5, HBD 1, PSA 78.77, QED 0.68
Compound (SMILES): CSc1cc(-c2cccc(Cl)c2)[nH]c(=O)c1C(N)=O
InChIKey: MQEPDNIGUWDLHF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 294.76, ALogP 2.52, HBA 3, HBD 2, PSA 75.95, QED 0.85
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(C(=O)O)cc3)c(C)c(=O)[nH]2)c1
InChIKey: UTDRAVLSXNAKDP-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.36, ALogP 3.72, HBA 3, HBD 2, PSA 79.39, QED 0.76
Compound (SMILES): CC(C)c1ccc(COc2cccc(-c3cc(-c4ccc(C(=O)O)cc4)c(C#N)c(=O)[nH]3)c2)cc1
InChIKey: VVPXXOMUMINAKV-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.52, ALogP 5.98, HBA 4, HBD 2, PSA 103.18, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1ccccc1CC2
InChIKey: CLJAYBXOEWGNQT-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.35, ALogP 3.38, HBA 3, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2
InChIKey: UYJHHIPEOCYAED-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.35, ALogP 3.08, HBA 4, HBD 3, PSA 114.18, QED 0.65
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NC5CCCC5)n4)c3c2)s1
InChIKey: QLNCUIUWMSXVLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.48, ALogP 4.08, HBA 7, HBD 3, PSA 105.4, QED 0.49