lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-].[Li+].[Li+]
InChIKey: RPEFPXNKWPDHQA-SXBSVMRRSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.44, ALogP 2.04, HBA 5, HBD 5, PSA 154.06, QED 0.31
Compound (SMILES): CCC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-].[Li+].[Li+]
InChIKey: XYYXWJAMXRLSSZ-SZKOKKDDSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.46, ALogP 2.43, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: QAFUPYCPENMHRY-MPGISEFESA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 471.49, ALogP 2.68, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: UQBCHLZOHZIWJY-NTISSMGPSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.43, ALogP 2.59, HBA 4, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CCCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: HURVLFYRYLZUGA-LMOVPXPDSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.46, ALogP 2.98, HBA 4, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CCCCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: OXNWZXYOVNGMTM-FERBBOLQSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.48, ALogP 3.37, HBA 4, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC(C)CNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: ISUGKVGKPQYFHT-LMOVPXPDSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.46, ALogP 2.83, HBA 4, HBD 4, PSA 116.76, QED 0.41
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCC(C)(C)C.[Li+]
InChIKey: OKNRLWNXJOSSIS-LMOVPXPDSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.48, ALogP 3.22, HBA 4, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CCC(C)CNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: BDGXBWOCOMJHPU-IXKLIVBYSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.48, ALogP 3.22, HBA 4, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C.[Li+]
InChIKey: NUJOREFWLUIWPR-FERBBOLQSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.51, ALogP 3.61, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+]
InChIKey: OWUAZJJMGXKFDL-BOXHHOBZSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 461.5, ALogP 3.42, HBA 4, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1cccs1.[Li+]
InChIKey: VHJNLOCYVOAXPE-FYZYNONXSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.53, ALogP 3.48, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: XHMVSMBAXJFDMK-SXBSVMRRSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 443.44, ALogP 2.04, HBA 5, HBD 5, PSA 154.06, QED 0.31
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: ZYCZUIJZBNQXBT-SZKOKKDDSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.46, ALogP 2.43, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: ONMOZRXJKVAUTC-MPGISEFESA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 471.49, ALogP 2.82, HBA 5, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C.[Li+].[Li+]
InChIKey: NIIFWFYHTMJRNV-SZKOKKDDSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 457.46, ALogP 2.29, HBA 5, HBD 5, PSA 154.06, QED 0.3
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)(C)C.[Li+].[Li+]
InChIKey: QVCOYSQWURUMPF-UXHRTOHASA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 471.49, ALogP 2.68, HBA 5, HBD 5, PSA 154.06, QED 0.31
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: CUZJUZKTZGKWGP-HQBUKLJZSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.49, ALogP 2.68, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-].[Li+].[Li+]
InChIKey: LPWZBBGQRBOMNK-MPGISEFESA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.52, ALogP 3.07, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)[O-].[Li+].[Li+]
InChIKey: NCDVNGIDJZSLOT-JYRWABTFSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 511.54, ALogP 2.93, HBA 6, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): CCNC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: OEPRIVVTDXURNZ-MERQFXBCSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 56200 nM (pChEMBL 4.25)
Descriptors: MW 343.32, ALogP 1.17, HBA 4, HBD 4, PSA 116.76, QED 0.53
Compound (SMILES): CCCNC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: QVOXCGUBHSJLEH-YDALLXLXSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 357.35, ALogP 1.56, HBA 4, HBD 4, PSA 116.76, QED 0.5
Compound (SMILES): C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+]
InChIKey: VRGMGSKRLZICNT-NTISSMGPSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.42, ALogP 2.39, HBA 4, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: NDTSKNIAWXJDIF-ULEGLUPFSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.33, ALogP 0.62, HBA 5, HBD 5, PSA 154.06, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: PZICBAWVFGJHPK-JBUFHSOLSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 401.36, ALogP 1.01, HBA 5, HBD 5, PSA 154.06, QED 0.36
Compound (SMILES): C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: AQGRKKWLKYBFLA-WQPBPYDNSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 463.43, ALogP 1.85, HBA 5, HBD 5, PSA 154.06, QED 0.32
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Cl)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Cl)cc21.[Br-]
InChIKey: XCJQXIZLZAOAMK-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 634.72, ALogP 10.87, HBA 1, HBD 0, PSA 6.25, QED 0.16
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Br)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Br)cc21.[Br-]
InChIKey: MINVDZPGZPSCER-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 723.62, ALogP 11.09, HBA 1, HBD 0, PSA 6.25, QED 0.15
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]
InChIKey: NLSVHHVYIAAKOR-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT8 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 665.95, ALogP 11.87, HBA 1, HBD 0, PSA 6.25, QED 0.13
Compound (SMILES): CCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CC)Sc2cc(Br)ccc21.[I-]
InChIKey: OWSFVOXMRJAGSZ-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.34, ALogP 7.22, HBA 3, HBD 0, PSA 7.12, QED 0.33
Compound (SMILES): CCCCN1/C(=C/C=C/c2sc3cc(Br)ccc3[n+]2CCCC)Sc2cc(Br)ccc21.[I-]
InChIKey: KYKMLRFOVANWFW-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 579.45, ALogP 8.78, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CCCCN1/C(=C/C=C/c2sc3ccc(Br)cc3[n+]2CCCC)Sc2ccc(Br)cc21.[I-]
InChIKey: SOTSQINELSAPMT-UHFFFAOYSA-M
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Displacement of [3H]-SAM from recombinant His6-tagged CARM1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 579.45, ALogP 8.78, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CCCCN1/C(=C/C=C/c2sc3c4ccccc4ccc3[n+]2CCCC)Sc2c1ccc1ccccc21.[I-]
InChIKey: UNXKBWVTZHIYKD-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.78, ALogP 9.56, HBA 3, HBD 0, PSA 7.12, QED 0.19
Compound (SMILES): C(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-]
InChIKey: RUWWPKPJOAZBIT-UHFFFAOYSA-M
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Displacement of [3H]-SAM from recombinant His6-tagged CARM1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 645.92, ALogP 11.23, HBA 3, HBD 0, PSA 7.12, QED 0.14
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[I-]
InChIKey: RQCAETQARAXTDI-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.69, ALogP 8.39, HBA 3, HBD 0, PSA 7.12, QED 0.24
Compound (SMILES): CCCCN1/C(=C/C=C(Br)/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIKey: LLDCJQQWMKMDPX-UHFFFAOYSA-M
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Displacement of [3H]-SAM from recombinant His6-tagged CARM1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 704.41, ALogP 10.7, HBA 1, HBD 0, PSA 6.25, QED 0.19
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIKey: OWTYGBITWKMVQZ-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511.73, ALogP 9.2, HBA 1, HBD 0, PSA 6.25, QED 0.19
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[I-]
InChIKey: GMBNPLDQWFNLIH-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 691.98, ALogP 12.43, HBA 1, HBD 0, PSA 6.25, QED 0.1
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(F)c(Cl)c1
InChIKey: ZFIVXDMTQOXNGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 414.87, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)c(F)c1
InChIKey: JHIUSYBBQGEJOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 414.87, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(Cl)c(F)c1
InChIKey: NOOAKNBOIMAWSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 428.9, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.64
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1
InChIKey: JSEIFJGDPNHSLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.46, ALogP 2.48, HBA 7, HBD 2, PSA 89.27, QED 0.67
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1Cl
InChIKey: NWUCBNLBJRAMFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)cc1
InChIKey: UMCRTOONIKKCKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(F)c1
InChIKey: PZERAHOWFARGGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 410.45, ALogP 2.62, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: VPQNTXFFSYPIID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.49, ALogP 2.79, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1
InChIKey: BRSBEEDGRKMCQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 460.46, ALogP 3.5, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): COc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: YYIUAXNJZZNNMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.49, ALogP 2.49, HBA 8, HBD 2, PSA 98.5, QED 0.6
Compound (SMILES): N#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: KFQWHXCKZQIVTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.47, ALogP 2.35, HBA 8, HBD 2, PSA 113.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(F)c(F)c1
InChIKey: MEPJUBFFZUKRSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(F)c(Cl)c1
InChIKey: QUUWFJNPVOBROF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(F)c1
InChIKey: YEGUKZXZMMRPDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1
InChIKey: VNXRLRWKODRZOV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.35, ALogP 3.78, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1
InChIKey: DZKFJBACCWTQSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1
InChIKey: PZERAHOWFARGGG-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.45, ALogP 2.62, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(Cl)c1
InChIKey: QUUWFJNPVOBROF-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1c(F)c(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: BDIRGDVPAXGXBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: FDLYAVNIMZVGOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): Cc1cn(C(CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1
InChIKey: PRWOTQUYNWSNFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): Cc1cc(-c2ccnc(NC3CCOCC3)n2)cc(=O)n1C(CO)c1ccc(Cl)c(F)c1
InChIKey: DUQSKUPEATXOCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: VNDPDOBDSCDEBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)cnn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: TUWYKRZPQJEJGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)c2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: QCNKJXGMVHYABN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 76.38, QED 0.6
Compound (SMILES): O=c1cc(-c2cc(NC3CCOCC3)ncn2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: OGGRRIXBAGDICR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1ccn(C(CO)c2ccc(Cl)c(F)c2)c(=O)c1
InChIKey: JXKNNYQQOGCFRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1cc(-c2nc(NC3CCOCC3)ncc2Cl)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: RTXTXTCXICRIOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.34, ALogP 3.92, HBA 7, HBD 2, PSA 89.27, QED 0.56
Compound (SMILES): O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: DPDCDSABMSZBTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(N[C@@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: MCJBRLXQSAUMIC-DNVCBOLYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.87, ALogP 2.88, HBA 7, HBD 2, PSA 89.27, QED 0.62
Compound (SMILES): O=c1cc(-c2ccnc(N[C@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: MCJBRLXQSAUMIC-HNAYVOBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.87, ALogP 2.88, HBA 7, HBD 2, PSA 89.27, QED 0.62
Compound (SMILES): O=c1cc(-c2ccnc(NC3COC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: OGSRQFDFVWCHCS-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.84, ALogP 2.49, HBA 7, HBD 2, PSA 89.27, QED 0.64
Compound (SMILES): O=c1cc(-c2ccnc(NC3CC(F)(F)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: NFTQIGZYJGXIRQ-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.85, ALogP 3.89, HBA 6, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1
InChIKey: CFPMZEBTHNVGGA-KDDGLUCOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.92, ALogP 3.66, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCS(=O)(=O)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: CAAATYTZNUWQQM-XCWJXAQQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 478.93, ALogP 2.28, HBA 8, HBD 2, PSA 114.18, QED 0.56
Compound (SMILES): COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: SQFDTJDOPKUHOK-VBKZILBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.91, ALogP 3.52, HBA 7, HBD 2, PSA 89.27, QED 0.52
Compound (SMILES): O=c1cc(-c2ccnc(NC(CF)CF)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: QEHQYWPWDIMKOU-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 438.84, ALogP 3.4, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): COC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RTMAZSIJEAZCLA-DNVCBOLYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.88, ALogP 2.1, HBA 8, HBD 3, PSA 109.5, QED 0.46
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(SC)cc1
InChIKey: ZBKOAFLOCPGJSH-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 375.49, ALogP 3.77, HBA 6, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc[nH]1
InChIKey: KVVAQRVUJRMXES-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.37, ALogP 2.38, HBA 5, HBD 2, PSA 80.42, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1F
InChIKey: GZCWPNNKOXZAJY-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 347.39, ALogP 3.19, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C)o1
InChIKey: HTSIOLCRLRZCFH-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.38, ALogP 2.95, HBA 6, HBD 1, PSA 77.77, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C(=O)O
InChIKey: WFWBIIFGTPBCHM-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.4, ALogP 2.75, HBA 6, HBD 2, PSA 101.93, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C
InChIKey: CDVAIHNNWWJFJW-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.32, ALogP 1.9, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(C)C
InChIKey: WCAAIKAJAUMTSL-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.38, ALogP 2.54, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1CC(C)C
InChIKey: CWHDHCXKBAAAIM-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.41, ALogP 2.93, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3cc(C4CC4)[nH]n3)n1)CCC2
InChIKey: SRFKGZFPJSCQBD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.46, ALogP 2.31, HBA 6, HBD 2, PSA 72.97, QED 0.81
Compound (SMILES): c1c(Nc2nc(N3CCNCC3)nc3c2CCC3)n[nH]c1C1CC1
InChIKey: HHEFOBAOJHQKBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.42, ALogP 1.72, HBA 6, HBD 3, PSA 81.76, QED 0.79
Compound (SMILES): c1c(Nc2nc(N3CCCCC3)nc3c2CCC3)n[nH]c1C1CC1
InChIKey: VXKHQUPJOUMJSC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.43, ALogP 3.3, HBA 5, HBD 2, PSA 69.73, QED 0.9
Compound (SMILES): OCC1CCCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)C1
InChIKey: ZCQZGZABGOPUNK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.46, ALogP 2.52, HBA 6, HBD 3, PSA 89.96, QED 0.76
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)C1
InChIKey: XHFYVJBFWUNXPK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 423.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.04, QED 0.71
Compound (SMILES): CC1CCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)CC1
InChIKey: KZKWIMSZKNQYFJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.46, ALogP 3.55, HBA 5, HBD 2, PSA 69.73, QED 0.89
Compound (SMILES): CC1(C)CCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)CC1
InChIKey: CPUYFCAUTUTXAE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.49, ALogP 3.94, HBA 5, HBD 2, PSA 69.73, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)CC1
InChIKey: AUCGCVZJPDBNIQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.5, ALogP 3.09, HBA 7, HBD 2, PSA 96.03, QED 0.72
Compound (SMILES): N#CC1CCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)CC1
InChIKey: OLFHGNYLDNOEFL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.44, ALogP 3.05, HBA 6, HBD 2, PSA 93.52, QED 0.88
Compound (SMILES): O=C(O)C1CCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)CC1
InChIKey: QBWJJYNNPLRCON-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.61, HBA 6, HBD 3, PSA 107.03, QED 0.74
Compound (SMILES): c1c(Nc2nc(N3CCCCCC3)nc3c2CCC3)n[nH]c1C1CC1
InChIKey: DNGRJXFNSOWYDU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.46, ALogP 3.69, HBA 5, HBD 2, PSA 69.73, QED 0.89
Compound (SMILES): c1c(Nc2nc(N3CCCCCCC3)nc3c2CCC3)n[nH]c1C1CC1
InChIKey: ZJNPFIHXTPRFAO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.49, ALogP 4.08, HBA 5, HBD 2, PSA 69.73, QED 0.87
Compound (SMILES): c1c(Nc2nc(N3CC4CCC3C4)nc3c2CCC3)n[nH]c1C1CC1
InChIKey: DYWYGTJUVBKWHF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 336.44, ALogP 3.3, HBA 5, HBD 2, PSA 69.73, QED 0.9
Compound (SMILES): c1ccc(CNc2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)cc1
InChIKey: APPSICVVQOQHSJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.44, ALogP 3.92, HBA 5, HBD 3, PSA 78.52, QED 0.63