lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UDOBICLZEKUKCV-YXZULKJRSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.18, ALogP -3.03, HBA 9, HBD 6, PSA 191.54, QED 0.31
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccccc2n1
InChIKey: GQSVPIHNHFNXNY-NTUHNPAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity in rabbit 20S proteasome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.3, ALogP 1.4, HBA 3, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-VEIFNGETSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: BBIBNZFXLBFONK-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.43, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-VEIFNGETSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MTOPXBLKWYGUFG-YXZULKJRSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.14, ALogP -2.8, HBA 13, HBD 8, PSA 284.6, QED 0.17
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XPXCQFUBYLUZRO-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.26, ALogP -1.78, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-GMUIIQOCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-ZMBIFBSDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AROARRWARGPJJC-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: KMOKHPPESJJVPB-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 629.95, ALogP -0.5, HBA 11, HBD 7, PSA 255.14, QED 0.14
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: MOILCHAIWOKCMX-PTIQDJESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.73, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-GMUIIQOCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIKey: BUXRKQONBGINRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 368.36, ALogP 2.04, HBA 6, HBD 2, PSA 95.48, QED 0.72
Compound (SMILES): COc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIKey: CVIUPBMOHBPBGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 338.34, ALogP 2.68, HBA 5, HBD 1, PSA 75.25, QED 0.79
Compound (SMILES): COCCN(C)CCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O
InChIKey: WKPNRUNTHWRFNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.46, ALogP 3.27, HBA 6, HBD 0, PSA 67.49, QED 0.57
Compound (SMILES): COc1ccc2c(=O)n(CC(CO)NCc3cccnc3)c(C#N)c(-c3ccccc3)c2c1
InChIKey: QVXQKRAROJSQBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.09, HBA 7, HBD 2, PSA 100.17, QED 0.44
Compound (SMILES): COc1ccc2c(=O)n(C[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2c1
InChIKey: IHNXTAHQOZPVBI-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 350.37, ALogP 1.9, HBA 6, HBD 2, PSA 95.48, QED 0.73
Compound (SMILES): COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: BWXGEBUBIIIAGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.37, ALogP 2.92, HBA 6, HBD 2, PSA 95.48, QED 0.66
Compound (SMILES): COc1ccc2c(OC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIKey: LPNVADCXMPWFQC-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 2, PSA 95.6, QED 0.71
Compound (SMILES): COc1ccc2c(NC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIKey: KHVLDRZIYXBOLZ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.39, ALogP 2.55, HBA 6, HBD 3, PSA 98.4, QED 0.63
Compound (SMILES): COc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIKey: PEMLBTIEGVTHOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 358.38, ALogP 4.42, HBA 5, HBD 0, PSA 63.73, QED 0.54
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OC)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: BNIYEGMNETZYGX-ZRRKCSAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human MOTR expressed in CHO cells assessed as inhibition of motilin-induced calcium release
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 552.72, ALogP 2.76, HBA 6, HBD 4, PSA 117.79, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): COc1ccc2c(C(=O)NCCO)nc(C#N)c(-c3ccccc3)c2c1
InChIKey: HFSNQOXBPWZLHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.37, ALogP 2.5, HBA 5, HBD 2, PSA 95.24, QED 0.74
Compound (SMILES): COc1ccc2c(=O)n(C)c(CN(C)C)c(-c3ccccc3)c2c1
InChIKey: LLVZWOQXOBNOLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG potassium channel
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 322.41, ALogP 3.28, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Cc2ccccc2)cc1
InChIKey: ZTFDTHJKAMTRHZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.49, ALogP 3.27, HBA 6, HBD 4, PSA 103.76, QED 0.37
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: OKSIMJXRMXZJTO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.47, ALogP 2.91, HBA 7, HBD 4, PSA 120.83, QED 0.28
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Sc2ccccc2)cc1
InChIKey: VBOFVVOULVUCTF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.53, ALogP 3.83, HBA 7, HBD 4, PSA 103.76, QED 0.35
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: MYGNBWZSSLKQBB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.53, ALogP 2.51, HBA 8, HBD 4, PSA 137.9, QED 0.33
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: CNFOJUNYPYUQSD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.54, ALogP 4, HBA 6, HBD 4, PSA 103.76, QED 0.35
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: LECZVUDPEPTPPX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.46, ALogP 4.49, HBA 7, HBD 4, PSA 112.99, QED 0.31
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(C(F)(F)F)c2F)cc1
InChIKey: NENVCNHSBHKOSN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.45, ALogP 4.63, HBA 7, HBD 4, PSA 112.99, QED 0.23
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)cc1
InChIKey: HIXSTXVWHMDJCP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.9, ALogP 5.14, HBA 7, HBD 4, PSA 112.99, QED 0.27
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: UPMLNRIESVKRCO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.9, ALogP 5.14, HBA 7, HBD 4, PSA 112.99, QED 0.27
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)cc(C(F)(F)F)c2)cc1
InChIKey: LONIKTNABVADEH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.45, ALogP 4.63, HBA 7, HBD 4, PSA 112.99, QED 0.23
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(N(C)C)c2)cc1
InChIKey: YQOSUPPNKSFLNF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.53, ALogP 3.54, HBA 8, HBD 4, PSA 116.23, QED 0.32
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)c(Cl)c1
InChIKey: GHSGATCVOCMWBC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.35, ALogP 5.8, HBA 7, HBD 4, PSA 112.99, QED 0.23
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)c(F)c1
InChIKey: FZBHRCOPPUGRFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.89, ALogP 5.28, HBA 7, HBD 4, PSA 112.99, QED 0.2
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: AFKUWDZGALVUAF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.45, ALogP 4.63, HBA 7, HBD 4, PSA 112.99, QED 0.23
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: ANWHKHTVIULFNJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.35, ALogP 4.78, HBA 7, HBD 4, PSA 112.99, QED 0.3
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)ccc2Cl)cc1
InChIKey: BVHXOOCYCBUUNM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.9, ALogP 4.26, HBA 7, HBD 4, PSA 112.99, QED 0.32
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)c(F)c1
InChIKey: GPWRJFUTVCMMMI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471.34, ALogP 4.92, HBA 7, HBD 4, PSA 112.99, QED 0.29
Compound (SMILES): Cc1cc(Nc2snc(O)c2/C(N)=N/C(C)CO)ccc1Oc1cc(F)ccc1Cl
InChIKey: QTOFQNRPGVRDSV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.92, ALogP 4.57, HBA 7, HBD 4, PSA 112.99, QED 0.31
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)ccc2Cl)c(Cl)c1
InChIKey: ZIMAVVDCVUMUBP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 471.34, ALogP 4.92, HBA 7, HBD 4, PSA 112.99, QED 0.29
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(Cl)c2Cl)cc1
InChIKey: XRZTUYWDBQIEKV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.35, ALogP 4.78, HBA 7, HBD 4, PSA 112.99, QED 0.3
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(F)c2F)cc1
InChIKey: VHYYQEXTPOCECQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.44, ALogP 3.75, HBA 7, HBD 4, PSA 112.99, QED 0.34
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(Cl)c2Cl)c(Cl)c1
InChIKey: BHALMVWDBADOJP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 487.8, ALogP 5.43, HBA 7, HBD 4, PSA 112.99, QED 0.26
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(Cl)c2F)cc1
InChIKey: GAHOVBNLGUPJLB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.9, ALogP 4.26, HBA 7, HBD 4, PSA 112.99, QED 0.32
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1
InChIKey: GRVWZCNESYOQCD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 453.35, ALogP 4.78, HBA 7, HBD 4, PSA 112.99, QED 0.3
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIKey: VKZWGOUOPFHUDU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.44, ALogP 3.75, HBA 7, HBD 4, PSA 112.99, QED 0.34
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccc(F)cc2Cl)cc1
InChIKey: MRCLOMIKGGVPTK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.9, ALogP 4.26, HBA 7, HBD 4, PSA 112.99, QED 0.32
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccc(F)cc2Cl)c(Cl)c1
InChIKey: OCHNDLRNKXIWHR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.34, ALogP 4.92, HBA 7, HBD 4, PSA 112.99, QED 0.29
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: UPDYDHWQTGQYMR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.35, ALogP 4.78, HBA 7, HBD 4, PSA 112.99, QED 0.3
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccc(F)cc2F)cc1
InChIKey: NFLBKSULCAPICA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.44, ALogP 3.75, HBA 7, HBD 4, PSA 112.99, QED 0.34
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)cc(F)c2Cl)cc1
InChIKey: QFALVDBMAMJJIS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.89, ALogP 4.4, HBA 7, HBD 4, PSA 112.99, QED 0.24
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(F)cc(F)c2Cl)c(F)c1
InChIKey: JZLYGUQUKNIYJK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.88, ALogP 4.54, HBA 7, HBD 4, PSA 112.99, QED 0.23
Compound (SMILES): Cc1cc(Oc2ccc(F)cc2Cl)ccc1Nc1snc(O)c1/C(N)=N/C(C)CO
InChIKey: UEQHDIAZIYBZSO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.92, ALogP 4.57, HBA 7, HBD 4, PSA 112.99, QED 0.31
Compound (SMILES): N/C(=N\N1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: IJORGGQZMMIYIS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.38, ALogP 4.64, HBA 8, HBD 3, PSA 105.23, QED 0.35
Compound (SMILES): N/C(=N\CCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: VVQHMKNGWPKZNC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 508.43, ALogP 4.73, HBA 8, HBD 3, PSA 105.23, QED 0.3
Compound (SMILES): N/C(=N\CCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: LWUYQFYFMBLNEN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.46, ALogP 5.12, HBA 8, HBD 3, PSA 105.23, QED 0.2
Compound (SMILES): CN1CCN(/N=C(\N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1
InChIKey: SLMHAJUPXRCWGQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 493.42, ALogP 4.56, HBA 8, HBD 3, PSA 99.24, QED 0.34
Compound (SMILES): CN1CCN(CC/N=C(\N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1
InChIKey: JZLYYEVDXWGIGL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 521.47, ALogP 4.64, HBA 8, HBD 3, PSA 99.24, QED 0.29
Compound (SMILES): CN1CCN(CCC/N=C(\N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1
InChIKey: DKNBBJIUOACTGI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 535.5, ALogP 5.03, HBA 8, HBD 3, PSA 99.24, QED 0.2
Compound (SMILES): N/C(=N\CCN1CCNCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: DHRYTSOUXMTJDQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.45, ALogP 4.3, HBA 8, HBD 4, PSA 108.03, QED 0.27
Compound (SMILES): N/C(=N\CCN1CCNC(=O)C1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: RCKLEHXPUPKIQF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 521.43, ALogP 3.83, HBA 8, HBD 4, PSA 125.1, QED 0.26
Compound (SMILES): N/C(=N\CCO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: IBIVLTOPNFNWDT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 439.32, ALogP 4.39, HBA 7, HBD 4, PSA 112.99, QED 0.32
Compound (SMILES): N/C(=N\CC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: OMKIARPQHZMCFU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.35, ALogP 3.75, HBA 8, HBD 5, PSA 133.22, QED 0.25
Compound (SMILES): N/C(=N\C(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: IVMWDSCGQITSOZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.35, ALogP 3.75, HBA 8, HBD 5, PSA 133.22, QED 0.25
Compound (SMILES): N/C(=N\CCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: OAPCNMGVMGMYBR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.38, ALogP 4.14, HBA 8, HBD 5, PSA 133.22, QED 0.23
Compound (SMILES): CC(O)C/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: WYNXPEZYRVXGJU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.35, ALogP 4.78, HBA 7, HBD 4, PSA 112.99, QED 0.3
Compound (SMILES): N/C(=N\OCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: KWLYBAALWYCPQF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 485.35, ALogP 3.68, HBA 9, HBD 5, PSA 142.45, QED 0.18
Compound (SMILES): CC(C)C(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: XDBNUOCJVSMGKX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 481.41, ALogP 5.41, HBA 7, HBD 4, PSA 112.99, QED 0.25
Compound (SMILES): CCC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: NUVVQXBPNPLGQY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.38, ALogP 5.17, HBA 7, HBD 4, PSA 112.99, QED 0.27
Compound (SMILES): N/C(=N\CC1CCCO1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIKey: QFBLPOMDKACUOR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.39, ALogP 5.58, HBA 7, HBD 3, PSA 101.99, QED 0.3
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1ccc(I)c(Cl)c1
InChIKey: CXRTXLUDRILTSY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.71, ALogP 3.96, HBA 5, HBD 3, PSA 83.53, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: ZJYUMCJZQBEWOW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1
InChIKey: YOHYSYJDKVYCJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: GPWGVKOPIRJRKV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 545.64, ALogP 3.76, HBA 9, HBD 4, PSA 137.52, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4ccccc4F)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: ADTSCWGDALDZSK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: JLBXEVHWZFQSBL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4ccc(F)cc4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: GQVQUORGWXYGNR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: BSWCQIMSWHYZEB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 581.62, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: LNXKRNKFQNYAGZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 581.62, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(Cl)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QYMNSOAXZVCANW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 580.09, ALogP 4.41, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C#N)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: RKEDDEYMKFGVCU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 570.65, ALogP 3.63, HBA 10, HBD 4, PSA 161.31, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc([N+](=O)[O-])c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: PJXJTLKNCJRPQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 590.64, ALogP 3.67, HBA 11, HBD 4, PSA 180.66, QED 0.1
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(O)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: NYKVYBKVQOVZIQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 561.64, ALogP 3.47, HBA 10, HBD 5, PSA 157.75, QED 0.16
Compound (SMILES): COc1cccc(NC(=O)Cc2cc(Nc3ncnc4cc(OCCCN5CCC(CO)CC5)c(OC)cc34)[nH]n2)c1
InChIKey: SJJYWHYLVWAUQL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.67, ALogP 3.77, HBA 10, HBD 4, PSA 146.75, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C(F)(F)F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: CSIWGLJKPPOVQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 613.64, ALogP 4.78, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: KALSMXLQRKFVPO-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIKey: KALSMXLQRKFVPO-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCN(CCO)CC1
InChIKey: LQQZIJDSGYXEEJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 596.64, ALogP 2.94, HBA 10, HBD 4, PSA 140.76, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(O)CC1
InChIKey: HCTOHQBQSMBFHY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(CCO)CC1
InChIKey: KGXUJVJQAAUOTC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 595.65, ALogP 4.43, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: SQYOZDZCDXQDRZ-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.61, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCNCCO
InChIKey: KSAUSYLGKMZHPT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.54, ALogP 2.78, HBA 9, HBD 5, PSA 146.31, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(C)CCO
InChIKey: RGCULYFIEIGHSJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.57, ALogP 3.12, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: HOHHMYNNRAVKQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 537.6, ALogP 3.51, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: JCXULQAGBNATOH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 551.62, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: YOZAGBCKIMCHID-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 555.59, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: ARQPPPCSTGSCQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 569.61, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C
InChIKey: GTEPNHLYGWAOMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 583.64, ALogP 4.28, HBA 9, HBD 4, PSA 137.52, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
InChIKey: CNWZWPQCJCOBHA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.56, ALogP 3.64, HBA 8, HBD 4, PSA 128.29, QED 0.19
Compound (SMILES): CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
InChIKey: JZNXPJAWGWXJFX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.59, ALogP 4.03, HBA 8, HBD 4, PSA 128.29, QED 0.18
Compound (SMILES): O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1F
InChIKey: ZNGNLXZBVWXEKM-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 537.57, ALogP 3.78, HBA 8, HBD 4, PSA 128.29, QED 0.21
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding constant for PKNB(M.tuberculosis) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: XQWUFPUUHVVAIM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 521.6, ALogP 3.89, HBA 8, HBD 4, PSA 128.29, QED 0.18
Compound (SMILES): O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1
InChIKey: WWZCTHYYRVAJIG-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.58, ALogP 3.64, HBA 8, HBD 4, PSA 128.29, QED 0.22
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: ORTCEQUUKXOFAE-IAUCWQFXSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory potency towards human cAPK C alpha in the presence of 100 uM ATP and 30 uM TAMRA-kemptide
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1330.54
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: HHEIYNRCIWESMM-ZTZQGKIOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory potency towards human cAPK C alpha in the presence of 100 uM ATP and 30 uM TAMRA-kemptide
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1677.98
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
InChIKey: XLVWDHAXEFKTIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.05, ALogP 4.1, HBA 7, HBD 1, PSA 97.19, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): c1cc(N2CCOCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIKey: XQVYLFQJGUZFRC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of histone H3 phosphorylation by murine Aurora A kinase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.49, ALogP 4.52, HBA 6, HBD 1, PSA 55.21, QED 0.72
Compound (SMILES): COCCN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: CJVSJNDBBZIPFI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of histone H3 phosphorylation by murine Aurora A kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.59, ALogP 4.45, HBA 7, HBD 1, PSA 58.45, QED 0.59
Compound (SMILES): O=C(O)Cc1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIKey: XTDBGBVPMKZZHK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of histone H3 phosphorylation by murine Aurora A kinase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 350.42, ALogP 4.31, HBA 5, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: FNDDITSMOQUAJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of histone H3 phosphorylation by murine Aurora A kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.56, ALogP 3.91, HBA 7, HBD 1, PSA 80.12, QED 0.68