lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: NZLKULFMTUXYTR-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1031.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NCC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: GPKBDHHTTCGIAO-QLYDQGARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1017.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: HEUQZEJFJZTMAR-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1003.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: LVSCGNZQGKTFCG-NVLPYBLVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 988.29, ALogP 4.76, HBA 9, HBD 7, PSA 210.18, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: UROIIFBMEHPIGR-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 988.29, ALogP 4.3, HBA 9, HBD 7, PSA 210.18, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: WBLPGUTUYUQRAH-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 960.28, ALogP 4.99, HBA 9, HBD 7, PSA 193.11, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(O[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: IBUAVNGTMFWXEN-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 961.26, ALogP 4.95, HBA 9, HBD 6, PSA 190.31, QED 0.13
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc([C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MCUCXLXZRLIPIS-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 945.26, ALogP 5.29, HBA 8, HBD 6, PSA 181.08, QED 0.13
Compound (SMILES): Cl.N[C@@]1(c2ccccc2)C[C@@H]1c1ccc(Br)cc1
InChIKey: UVALOZAVRJBQRJ-CTHHTMFSSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 288.19, ALogP 3.79, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: FGVIHYDSGDOMCC-CTHHTMFSSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 243.74, ALogP 3.68, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(OC(F)(F)F)cc1.Cl
InChIKey: OIVOGNGBKMUQJW-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 245.24, ALogP 3.18, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(Br)c(F)c1.Cl
InChIKey: NNYOVTXGOXIUCV-NINOIYOQSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 258.13, ALogP 3.18, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1F.Cl
InChIKey: SZTRDMFAGTZVNS-XQKZEKTMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 179.24, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYSSCMBLUIEVHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 473.62, ALogP 5.06, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: AGELYORQPXWSGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.67, ALogP 5.84, HBA 5, HBD 3, PSA 83.48, QED 0.35
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: IDTWGEUFPVJYSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 515.7, ALogP 6.23, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: ATFSKIZVJOMGAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 529.73, ALogP 6.62, HBA 5, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYANWDNIKGBQDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.75, ALogP 7.01, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HELQVBTZKVKAPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 557.78, ALogP 7.4, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HEGWZHATVPIKRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 453.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 585.83, ALogP 8.18, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1
InChIKey: WPXMEOBILYVKBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by mass spectrophotometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.45, ALogP 4.62, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: PHHBPZAKJMTXPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by flash plate assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.53, ALogP 3.69, HBA 7, HBD 2, PSA 111.13, QED 0.46
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
InChIKey: PFHDWRIVDDIFRP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG tagged full-length human EZH2 expressed in baculovirus infected Sf9 cells using H3K27 as substrate after 120 mins by mass spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.49, ALogP 4.11, HBA 4, HBD 2, PSA 90.68, QED 0.66
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CCCCc4cn(CCN5C(=O)/C(=C\C=C\C=C6\N(CCC(=O)OCOC(C)=O)c7ccc(C(=O)OCOC(C)=O)cc7C6(C)C)C(=O)N(CC)C5=O)nn4)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: KPLMFJOHLDZNOO-DRBIZZBNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated-histone H3 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-SAM
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1288.47
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type human EZH2 by flash plate assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of wildtype full length human SETD7 (1 to 366 residues) expressed in Escherichia coli BL21 (DE3) V2R-pRARE using biotinylated H3 (1-25) peptide as substrate incubated for 1 hrs in presence of 3H-SAM by radioactivity based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZDIZXAAADLAUDS-GTAFEMJLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 (10 to 352) using RGG peptide as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substrate after 1.5 hrs by scintillation counting analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 423.47, ALogP -1.02, HBA 11, HBD 6, PSA 194.66, QED 0.27
Compound (SMILES): Cc1ccc(/N=C2\CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: CANBMWXJDLUDFF-GZTJUZNOSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 in HEK293T cells assessed as reduction in H4K20me level after 2 to 3 days by Western blot analysis
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 284.34, ALogP 3.3, HBA 5, HBD 0, PSA 59.39, QED 0.81
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: In Vitro Biological Assay: An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or modified histone of interest, or an isolated oligonucleosome substrate) with recombinant DOT1L enzyme (e.g., recombinant protein containing amino acids 1-416); (2) adding a candidate compound of the invention to this mixture; (3) adding non-radioactive and 3H-labeled S-Adenosyl methionine (SAM) to start the reaction; (4) adding excessive amount of non-radioactive SAM to stop the reaction; (4) washing off the free non-incorporated 3H-SAM; and (5) detecting the quantity of 3H-labeled histone substrate by any methods known in the art (e.g., by a PerkinElmer TopCount platereader).
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.[Na+]
InChIKey: BZBNRRHPBNTVMD-RXQWRGDBSA-M
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of recombinant human GST-tagged CARM1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 521.34, ALogP 5.45, HBA 10, HBD 3, PSA 159.25, QED 0.22
Compound (SMILES): NCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NHAKJKNYYCYZBR-UOYPZJKHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant GST-tagged PRMT1 (unknown origin) using GST-P3 as substrate after 90 mins by scintillation counting analysis in presence of [3H]AdoMet
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 424.46, ALogP -2.52, HBA 12, HBD 6, PSA 211.89, QED 0.23
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: PSDIDGKZEPMSHC-FRQYIUQJSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1353.69
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PWZDNWLBUVGUCZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 548.77, ALogP 6.37, HBA 5, HBD 2, PSA 81.75, QED 0.15
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)C=CC1=O
InChIKey: YQOQDGQKBCOTLV-LBPRGKRZSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.27, ALogP 1.09, HBA 3, HBD 2, PSA 90.47, QED 0.82
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2cc3c(c(O)c2O)C(=O)c2cc(O)c(C(=O)O)c(C(=O)O)c2C3=O)c1
InChIKey: OLEDPXIGUWUDBM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.43, ALogP 2.03, HBA 9, HBD 7, PSA 218.76, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)c3ccccc23)ccc1Cl
InChIKey: JDYDEJYIVZNWQU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 378.79, ALogP 3.91, HBA 5, HBD 2, PSA 109.54, QED 0.41
Compound (SMILES): Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2
InChIKey: SCNSHILDSGKNOX-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 276.42, ALogP 4.92, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)C)CC2
InChIKey: SCNSHILDSGKNOX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 276.42, ALogP 4.92, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): COc1cc2c(c(C)c1C)OC(C)(CCCC(C)C)CC2
InChIKey: PDUMRKCRCFRTLJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.45, ALogP 5.22, HBA 2, HBD 0, PSA 18.46, QED 0.74
Compound (SMILES): Cc1cc(O)cc2c1OC(C)(CCCC(C)C)CC2
InChIKey: RRRVKRHLTVWNMO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.39, ALogP 4.61, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(O)ccc2O1
InChIKey: IGHJAWFSPCPFFM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 248.37, ALogP 4.3, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)C)CC2=O
InChIKey: HFCLCCGHBSBOEP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 290.4, ALogP 4.56, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(O)cc2c1OC(C)(CCCC(C)C)CC2=O
InChIKey: DLLRUJNTFGVYDY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 276.38, ALogP 4.25, HBA 3, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)CCCC1(C)CC(=O)c2cc(O)ccc2O1
InChIKey: PCVSVAWEUKRAET-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 262.35, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(O)cc(C(F)(F)F)c2O1
InChIKey: SPSZBLCBGPAEFU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.36, ALogP 5.32, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(O)cc(O)c2O1
InChIKey: RRGUDTYWYMZNJD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 264.36, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): COc1cc(O)cc2c1OC(C)(CCCC(C)C)CC2
InChIKey: QNWBHXFCWZREAZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 278.39, ALogP 4.31, HBA 3, HBD 1, PSA 38.69, QED 0.87
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(O)cc(F)c2O1
InChIKey: XAGHGZJEVNYCNM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 266.36, ALogP 4.44, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(O)cc(Br)c2O1
InChIKey: MILZRWBBSBNLAT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 327.26, ALogP 5.06, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): CC(C)CCCC1(C)CCc2c(O)cccc2O1
InChIKey: JBXKETSUPTYBFR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 248.37, ALogP 4.3, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): CC(C)CCCC1(C)CCc2ccc(O)c(O)c2O1
InChIKey: URKRUSNMRFTRIS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 264.36, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1cc(O)cc2c1NC(C)(CCCC(C)C)CC2
InChIKey: AIEHBTHTPYRZCQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 261.41, ALogP 4.64, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(N)ccc2O1
InChIKey: RGXVYHFRGYIDQT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 247.38, ALogP 4.18, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): Cc1c(S(N)(=O)=O)cc2c(c1C)OC(C)(CCCC(C)C)CC2
InChIKey: BWIXYHYMTKUOAF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.5, ALogP 3.86, HBA 3, HBD 1, PSA 69.39, QED 0.89
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(F)c2O1
InChIKey: VAABPOYECRMLLP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.44, ALogP 3.38, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(Br)c2O1
InChIKey: YACZRABAKIZYHW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to GST-tagged PH domain of AKT (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.34, ALogP 4.01, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): Brc1ccc2cc[nH]c2c1
InChIKey: MAWGHOPSCKCTPA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(F)F)C[C@H]2CS1
InChIKey: JPLGMHYUAWBTII-OXSLBIJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 334.34, ALogP 2.89, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CF)C[C@H]2CS1
InChIKey: HUZWRILIHNBINL-HNXYLICVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.35, ALogP 2.6, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): C[C@@]1(c2ccc(F)cc2F)CCSC(N)=N1
InChIKey: JRYNZJXSUKTLGF-NSHDSACASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 242.29, ALogP 2.63, HBA 3, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): COC[C@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F
InChIKey: WRFZKUFJPBAFHG-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 286.35, ALogP 2.5, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COC[C@@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F
InChIKey: WRFZKUFJPBAFHG-OQPBUACISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.35, ALogP 2.5, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COC[C@H]2CS1
InChIKey: PKKALIJXXMXWQH-MADCSZMMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.3, ALogP 1.87, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COCC[C@H]2CS1
InChIKey: CUNQNADGWRXYCV-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.33, ALogP 2.26, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: OLZWOORXDWFBII-FZNYLWTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 298.36, ALogP 2.65, HBA 4, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: AVYXEHSYNNACNZ-ISOBSLSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.38, ALogP 2.27, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): CC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: LLMQRTLFGJQYQQ-ZSGNIPIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 312.39, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C3CC3)C[C@H]2CS1
InChIKey: RHJJDGACVHKXNA-JJMVLAAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.4, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: KSUADMBOPPDFIC-BNLOLNQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.44, ALogP 3.67, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LZOJQQWVRUTULN-VRTFYRIBSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 674.76, ALogP -0.16, HBA 10, HBD 5, PSA 196.88, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QHLNFRFGSIKYFY-NQBDWGITSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 787.92, ALogP 0.51, HBA 11, HBD 6, PSA 225.98, QED 0.2
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BEVFZHLLLQNGJR-CPFNYCBMSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 709.85, ALogP 0.06, HBA 10, HBD 6, PSA 216.75, QED 0.24
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCN(CC(=O)O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: KEQLPMFOYZJZKG-JSRHHAARSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 724.86, ALogP -1.18, HBA 11, HBD 6, PSA 219.99, QED 0.2
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XITPCGBUBFPITJ-WMENYLNASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 794.91, ALogP 1.81, HBA 11, HBD 5, PSA 206.11, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JFMKWLYRUWTMKW-PGWVRULESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 780.88, ALogP 1.42, HBA 11, HBD 5, PSA 206.11, QED 0.19
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCCN=[N+]=[N-])cc1)C(=O)O
InChIKey: AITUWMHJRLZLLP-WQJHFXEDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 674.76, ALogP 1.32, HBA 8, HBD 5, PSA 214.93, QED 0.05
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
InChIKey: NYEKMUKTEVUDDH-PDKMNWOWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 729.84, ALogP 0.59, HBA 10, HBD 6, PSA 216.75, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
InChIKey: NYEKMUKTEVUDDH-QFLASJJUSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 729.84, ALogP 0.59, HBA 10, HBD 6, PSA 216.75, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C
InChIKey: KYRYMPQYDXQCLJ-JCHFQAAWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 688.79, ALogP 0.6, HBA 10, HBD 5, PSA 196.88, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C1CCCCC1
InChIKey: NUSGTOGZUYGSQN-VEIWGLSFSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 778.91, ALogP 2.68, HBA 10, HBD 5, PSA 196.88, QED 0.18
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C
InChIKey: HKGORXHRSOVEDA-UXFYTWOCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 752.87, ALogP 2.14, HBA 10, HBD 5, PSA 196.88, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)NC(=O)CCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: LKZUGDULMRPQJR-PZOHCTHGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1459.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: VLPFNQKFYWKXGS-JCDMWVPISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1377.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BUUIRUGUZNCDSQ-KCUAZDICSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1477.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: JSGZGDDJOKLCEY-PFFMIVSTSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of XIAP BIR2-3 (124 to 356 residues) C202A/C213G mutant (unknown origin) in human THP1 cells using fluoresceinated caspase-3 substrate by caspase-3 rescue assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1477.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)C1)C1CCCCC1
InChIKey: HZGOIKMHTUCXAI-KWEJKZBISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1557.82
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIKey: RPYLESOPIPCLOC-IJLYYPGQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1505.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BCYVAJKIAWNFPS-WBVBMDTLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1265.44
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)cn34)ccnc2c1
InChIKey: YWGWOUAKYVOMCO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): COc1ccc2c(OCc3nnc4c(F)cc(-c5ccccc5)cn34)ccnc2c1
InChIKey: YKHCQJVTMHEIHI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.41, ALogP 4.67, HBA 6, HBD 0, PSA 61.54, QED 0.43
Compound (SMILES): c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1
InChIKey: BQOADGBJFIFQSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 336.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Fc1cc(-c2ccccc2)cn2c(Cc3ccc4ncccc4c3)nnc12
InChIKey: CUMHDHNJUGEJAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.39, ALogP 4.67, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): Fc1cc(-c2ccccc2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIKey: JVLFFEUWKHENRD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.37, ALogP 5.22, HBA 4, HBD 0, PSA 43.08, QED 0.42
Compound (SMILES): Fc1cc(-c2ccccn2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12
InChIKey: FNHHDCYFEVVVAX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.36, ALogP 4.62, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)on1
InChIKey: HVXVFLLQOKRETK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.34, ALogP 4.52, HBA 6, HBD 0, PSA 69.11, QED 0.45