lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Cc1c2[nH]c(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)[nH]c12
InChIKey: ZQWZDAGMSVUJGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.25, ALogP 1.07, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: FVXNWIVUIWQBNB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.4, ALogP 1.72, HBA 5, HBD 3, PSA 100.43, QED 0.39
Compound (SMILES): CN1C(=O)CC(C)(C)c2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: KSXJIIICYHHPTD-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.47, ALogP 2.52, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc2n1
InChIKey: VVZXDYPDBYYVAY-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.4, ALogP 2.43, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)cc21
InChIKey: ROVKUEFHZPOYAM-RMKNXTFCSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.44, ALogP 2.75, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc21
InChIKey: FLMAGDPBVLRRSK-JXMROGBWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.44, ALogP 2.76, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-KTRQRASZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-SHTZXODSSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-ONWOKCAKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-GASCZTMLSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: MWXLURJNASFGGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 677.71, ALogP 7.13, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.31, ALogP 1.34, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: VESBRLWXQGRPDG-RGVLZGJSSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Partial un-competitive inhibition of Escherichia coli MurD using ATP substrate by steady-state enzyme kinetics assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 495.94, ALogP 5.04, HBA 6, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl
InChIKey: YFFZLXAPKOKACC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: GVURCJXFYIMVMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: UFOGKVCQIBKIPF-XWTMOSNGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.69, ALogP 1.98, HBA 6, HBD 3, PSA 107.61, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-NMLBUPMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): O=C1N[C@@H]2CCCCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: ZQICYEMFUJEREY-NAVOZUGXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 2319 nM (pChEMBL 5.630000114440918)
Descriptors: MW 560.79, ALogP 3.2, HBA 6, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCOCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: KEWVXCHCIIDYGU-MWDXBVQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 486.66, ALogP 0.83, HBA 7, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-HAGHYFMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCCCSSCCCCC[C@@H](NC1=O)C(=O)N2
InChIKey: QUONJWHHYGIQCS-RCTAOEEJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 574.81, ALogP 3.58, HBA 6, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: FVXNWIVUIWQBNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 345.4, ALogP 1.72, HBA 5, HBD 3, PSA 100.43, QED 0.39
Compound (SMILES): CN1C(=O)CC(C)(C)c2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: KSXJIIICYHHPTD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.47, ALogP 2.52, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc2n1
InChIKey: VVZXDYPDBYYVAY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.4, ALogP 2.43, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)cc21
InChIKey: ROVKUEFHZPOYAM-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.44, ALogP 2.75, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc21
InChIKey: FLMAGDPBVLRRSK-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.44, ALogP 2.76, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-KTRQRASZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-SHTZXODSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-ONWOKCAKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-GASCZTMLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora 2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora 2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora 2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora 2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor expressed in HEK293-EBNA cells assessed as [3H]PI metabolism by by liquid scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 281.31, ALogP 1.34, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora 2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: VESBRLWXQGRPDG-RGVLZGJSSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Partial non-competitive inhibition of Escherichia coli MurD using UMA substrate by steady-state enzyme kinetics assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 495.94, ALogP 5.04, HBA 6, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl
InChIKey: YFFZLXAPKOKACC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: GVURCJXFYIMVMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-HT7 receptor expressed in CHO cells assessed as cAMP production by EIA system
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 281.31, ALogP 1.34, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: VESBRLWXQGRPDG-RGVLZGJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate by high-throughput screening assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.94, ALogP 5.04, HBA 6, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl
InChIKey: YFFZLXAPKOKACC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: GVURCJXFYIMVMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CYCA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CYCA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CYCA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CYCA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CYCA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 28958.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54