lovingscience/chembl-v37-raw-activities huggingface dataset:
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 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 = 354 nM (pChEMBL 6.449999809265137)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A 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): CN(C)CC1COc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1
InChIKey: WWPGTYXGCMWETG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 453.95, ALogP 4.47, HBA 7, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: WQRLYQHCZSUFGF-ZRRKCSAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 2.8, HBA 6, HBD 4, PSA 120, QED 0.45
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: YCCWPJKUJHZBMA-SETSBSEESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.44, ALogP 5.49, HBA 5, HBD 0, PSA 97.61, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: UGLQNSFGWCGECE-AWBUAIGWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 565.72, ALogP 1.87, HBA 7, HBD 6, PSA 154.81, QED 0.28
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2CCCCNC1=O
InChIKey: UTWYHJIEHPPGBC-UPRLRBBYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 6064 nM (pChEMBL 5.21999979019165)
Descriptors: MW 536.72, ALogP 3.01, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2CCCNC1=O
InChIKey: CQYJNYALIHVMOZ-ZWEKWIFMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 522.69, ALogP 2.75, HBA 5, HBD 4, PSA 108.56, QED 0.48
Compound (SMILES): COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIKey: BUXRKQONBGINRO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.36, ALogP 2.04, HBA 6, HBD 2, PSA 95.48, QED 0.72
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)NCCOc2ccccc2CCCNC1=O
InChIKey: GATBDLOFGQKRNC-ZWEKWIFMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 528.74, ALogP 3.48, HBA 5, HBD 4, PSA 108.56, QED 0.47
Compound (SMILES): CC(C)C[C@H]1C(=O)NCCCc2ccccc2OCCN[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)N1C
InChIKey: NHQNHINOQQUCII-IUAQSZDVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 566.74, ALogP 3.05, HBA 6, HBD 4, PSA 120, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(CCCC(=O)O)C[C@H]2c1ccc(C#N)cc1
InChIKey: GLGFUMDYDHOFDP-GBXCKJPGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.37, ALogP 3.97, HBA 5, HBD 1, PSA 104.95, QED 0.6
Compound (SMILES): COc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIKey: CVIUPBMOHBPBGP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.34, ALogP 2.68, HBA 5, HBD 1, PSA 75.25, QED 0.79
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: IUBNTNHADZNMIG-NQFIXEGCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.67, ALogP 2.84, HBA 5, HBD 4, PSA 108.56, QED 0.48
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VYPKFPCKFUXKPI-FIWZSRBJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 552.63, ALogP 1.22, HBA 7, HBD 6, PSA 166.09, QED 0.32
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2/C=C/CNC1=O
InChIKey: SFWIYPIOGRXGTR-HXIFFVTASA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 9726 nM (pChEMBL 5.010000228881836)
Descriptors: MW 520.67, ALogP 2.7, HBA 5, HBD 5, PSA 119.56, QED 0.42
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)CCC(=O)O)C[C@H]2c1ccc(C#N)cc1
InChIKey: VLAKGWWGUVHWPD-YADARESESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.35, ALogP 3.49, HBA 5, HBD 1, PSA 122.02, QED 0.61
Compound (SMILES): COCCN(C)CCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O
InChIKey: WKPNRUNTHWRFNV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.46, ALogP 3.27, HBA 6, HBD 0, PSA 67.49, QED 0.57
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](c2ccccc2)NCCOc2ccccc2CCCNC1=O
InChIKey: VCDBXWUJNJYKOY-SKBVVQJISA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 2.88, HBA 5, HBD 4, PSA 108.56, QED 0.51
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: OWUJFYWLMKKBMY-MAARLIENSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 3237 nM (pChEMBL 5.489999771118164)
Descriptors: MW 524.71, ALogP 2.93, HBA 6, HBD 5, PSA 111.72, QED 0.41
Compound (SMILES): COc1ccc2c(=O)n(CC(CO)NCc3cccnc3)c(C#N)c(-c3ccccc3)c2c1
InChIKey: QVXQKRAROJSQBS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.5, ALogP 3.09, HBA 7, HBD 2, PSA 100.17, QED 0.44
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: KBFULURHAPJCOI-OEBUYDIWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.62, ALogP 1.9, HBA 6, HBD 5, PSA 128.79, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: NBIAEYWURXAHQI-OFYMXCLBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 550.7, ALogP 2.79, HBA 6, HBD 5, PSA 128.79, QED 0.39
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2CCCNC1=O
InChIKey: ASRVXTPFLGLIMH-OYUWMTPXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.62, HBA 5, HBD 5, PSA 119.56, QED 0.41
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCc2ccccc2)NCCOc2ccccc2CCCNC1=O
InChIKey: MGVYWABIRFULLL-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 536.72, ALogP 3.14, HBA 5, HBD 4, PSA 108.56, QED 0.45
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(S(=O)(=O)c1ccc(C(=O)O)cc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LYDRSMBADUZQIU-WNCULLNHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.45, ALogP 4.19, HBA 6, HBD 1, PSA 139.09, QED 0.43
Compound (SMILES): COc1ccc2c(=O)n(C[C@H](O)CO)c(C#N)c(-c3ccccc3)c2c1
InChIKey: IHNXTAHQOZPVBI-AWEZNQCLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 350.37, ALogP 1.9, HBA 6, HBD 2, PSA 95.48, QED 0.73
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: CXNVASKCTNQIAR-FHPOJIKLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.67, ALogP 2.54, HBA 6, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: RAUINEVKPFWQAR-OWCLPIDISA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 0.17, HBA 5, HBD 5, PSA 147.54, QED 0.39
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NNC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: NRDKWPNCPZCCBW-ZWEKWIFMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.7, ALogP 1.96, HBA 7, HBD 6, PSA 140.82, QED 0.33
Compound (SMILES): COc1ccc2c(=O)n(C[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2c1
InChIKey: IHNXTAHQOZPVBI-CQSZACIVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.37, ALogP 1.9, HBA 6, HBD 2, PSA 95.48, QED 0.73
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2/C=C\CCNC1=O
InChIKey: VYVBZYJZUNXCLJ-CHTLNIFZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 7295 nM (pChEMBL 5.139999866485596)
Descriptors: MW 548.73, ALogP 3.48, HBA 5, HBD 5, PSA 119.56, QED 0.39
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCc2ccccc2CCCCNC1=O
InChIKey: JYUPQDZMANQSKY-OYUWMTPXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.97, HBA 5, HBD 5, PSA 119.56, QED 0.41
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NCCOc2ccccc2CCCNC1=O
InChIKey: HXQKKWQVXQUWBQ-YIKNKFAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 561.73, ALogP 3.24, HBA 5, HBD 5, PSA 124.35, QED 0.33
Compound (SMILES): COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: BWXGEBUBIIIAGP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.37, ALogP 2.92, HBA 6, HBD 2, PSA 95.48, QED 0.66
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: QJCMXGALXZLNHR-QXBJWQJQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 4898 nM (pChEMBL 5.309999942779541)
Descriptors: MW 566.66, ALogP 1.75, HBA 7, HBD 6, PSA 166.09, QED 0.29
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)CCOc2ccccc2CCCNC1=O
InChIKey: JNFMCJJADATECP-ZRRKCSAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 552.72, ALogP 2.8, HBA 6, HBD 4, PSA 120, QED 0.45
Compound (SMILES): COc1ccc2c(OC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIKey: LPNVADCXMPWFQC-CQSZACIVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 2, PSA 95.6, QED 0.71
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2/C=C/CNC1=O
InChIKey: RUZCGDCNWPZDNR-VBMJSSIWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.7, ALogP 3.09, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCCc2ccccc2CCNC1=O
InChIKey: ITWAGJLCOSNGAP-UPRLRBBYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 6064 nM (pChEMBL 5.21999979019165)
Descriptors: MW 536.72, ALogP 3.01, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2csc3ccccc23)NCCOc2ccccc2CCCNC1=O
InChIKey: ZWFDZDQFUCUABT-IWVFXYMLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.78, ALogP 3.97, HBA 6, HBD 4, PSA 108.56, QED 0.37
Compound (SMILES): COc1ccc2c(NC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIKey: KHVLDRZIYXBOLZ-AWEZNQCLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.39, ALogP 2.55, HBA 6, HBD 3, PSA 98.4, QED 0.63
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: AQYIAAXJNZVUPE-DDAQEBKQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 0.88, HBA 7, HBD 6, PSA 149.02, QED 0.34
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CNCC2c1ccc(C#N)cc1
InChIKey: XEANMEGOYUBDBY-UUSAFJCLSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.28, ALogP 3.39, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): COc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIKey: PEMLBTIEGVTHOE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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(O)cc2)NCCCc2ccccc2CCCNC1=O
InChIKey: WPWXJGQXSMWEMZ-UPRLRBBYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 3.01, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: ZLJNGPRUYMSGTO-ZWEKWIFMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.69, ALogP 2.46, HBA 6, HBD 5, PSA 128.79, QED 0.4
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: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.37, ALogP 2.5, HBA 5, HBD 2, PSA 95.24, QED 0.74
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](C)NC1=O
InChIKey: QGECIFLXOOMWNI-SGODFTFSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 508.62, ALogP 1.76, HBA 6, HBD 5, PSA 128.79, QED 0.43
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccccc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: XYVGXDQZIPFLPB-RPLLCQBOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.41, ALogP 5.3, HBA 4, HBD 0, PSA 67.65, QED 0.45
Compound (SMILES): COc1ccc2c(=O)n(C)c(CN(C)C)c(-c3ccccc3)c2c1
InChIKey: LLVZWOQXOBNOLZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.41, ALogP 3.28, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: CXNVASKCTNQIAR-DEPHPPBSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 536.67, ALogP 2.54, HBA 6, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCc2ccccc2CCNC1=O
InChIKey: AEGFCTCJEIVEAM-OYUWMTPXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.62, HBA 5, HBD 5, PSA 119.56, QED 0.41
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCNC1=O
InChIKey: JPAYVRHIRBREHC-BFLUCZKCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.66, ALogP 2.07, HBA 6, HBD 5, PSA 128.79, QED 0.41
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: IPARHFSWWMFDAF-ZWEKWIFMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 539.67, ALogP 2.89, HBA 7, HBD 4, PSA 125.99, QED 0.43
Compound (SMILES): CC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIKey: UNSPTWPYUISLGN-XUZZJYLKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.39, ALogP 4.76, HBA 4, HBD 0, PSA 67.65, QED 0.6
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-GJZUVCINSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC/C=C/CCNC1=O
InChIKey: VUISZJVAGAWZGH-FNFHGGDYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.58, ALogP 1.39, HBA 5, HBD 5, PSA 119.56, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: MCNILTQMLDZWKD-FREGXXQWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.45, ALogP 5.85, HBA 5, HBD 0, PSA 80.54, QED 0.29
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CO)NC1=O
InChIKey: CQYJJDQNOOMWMR-NQWXHHCGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 524.62, ALogP 0.73, HBA 7, HBD 6, PSA 149.02, QED 0.35
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2/C=C\CCNC1=O
InChIKey: HPCVAFISJXNTEA-XVYFQXMKSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.7, ALogP 3.09, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCCCCCCCNC1=O
InChIKey: WODPEOOXAMIJPB-RBZQAINGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.67, ALogP 2.79, HBA 5, HBD 5, PSA 119.56, QED 0.44
Compound (SMILES): CCC[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: XZXFRIOWINLTFO-FXVJXKIMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 539.67, ALogP 2.89, HBA 7, HBD 4, PSA 125.99, QED 0.43
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 2007 nM (pChEMBL 5.699999809265137)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Inhibition of MEK-1 activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 L858R mutant
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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 = 18 nM (pChEMBL 7.75)
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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19