lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of catalytic domain human GST-tagged N-terminal MAP4K6 (1 to 314 residues) expressed in insect Sf21 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity human Mu opioid receptor by DiscoverX kinomescan assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Binding affinity to FGFR2 (unknown origin) assessed as inhibition constant by HTRF method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7A receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNa (unknown origin)
Measurement: IC50 = 5142 nM (pChEMBL 5.289999961853027)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to alpha1B adrenergic receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 2877 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A adrenergic receptor (unknown origin) by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B adrenergic receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3498.68 nM (pChEMBL 5.460000038146973)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG by radioligand displacement assay
Measurement: Ki = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 316.58 nM (pChEMBL 6.5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Inhibition of TAOK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 2993 nM (pChEMBL 5.519999980926514)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac 4-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin 4-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2NC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: YNYALZQWHDBHEC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 451.31, ALogP 3.39, HBA 6, HBD 5, PSA 127.84, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc(-c2ccnc(NS(C)(=O)=O)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FVTBNAWTFZNVST-JOCHJYFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 583.03, ALogP 5.58, HBA 5, HBD 3, PSA 117.26, QED 0.34
Compound (SMILES): CNc1cccc(CC[C@H]2C[C@@H](C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)OC)C2)n1
InChIKey: UBSVKAODXVXJRX-VWPQPMDRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.66, ALogP 2.64, HBA 7, HBD 3, PSA 126.49, QED 0.39
Compound (SMILES): Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: HHWNBIJEOKEOEL-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 478.86, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.43
Compound (SMILES): COC(=O)[C@H](CC(=O)N[C@H]1C[C@@H](CCc2ccc3c(n2)NCCC3)C1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: AZJXETCESLACSZ-ZTCOLXNVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.7, ALogP 3.1, HBA 7, HBD 3, PSA 126.49, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PBAXCEHIZFCZOJ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: LMKBWCVHXDUZHN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.62, ALogP 4.03, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-JTSKRJEESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(C(C)C)cs1
InChIKey: MXUJAXIGTGRZLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.52, ALogP 3.5, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): O=C1NCCOCCN2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: CCSHRIQAPCFIBG-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.46, ALogP 2.89, HBA 6, HBD 3, PSA 95.17, QED 0.48
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: BEVITLBWLFCEBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 676.77, ALogP 5.98, HBA 10, HBD 2, PSA 145.4, QED 0.11
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C2=O)C(=O)N1
InChIKey: UCPCJPWMCSITTJ-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.37, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): CCCCCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1
InChIKey: BXLYKQHUZIZRSK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 337.45, ALogP 2.3, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: PAQYIMBUHVRIIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.63, ALogP 4.76, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-OREGWCPLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-GVQINVNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CCC(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: PZRNVEDLAFWLBN-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.31, ALogP 2.73, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: IEOQAZZCYBXYMQ-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 729.95, ALogP 8.18, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: ZZJZRKIRVNEOTH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 780.93, ALogP 8.18, HBA 13, HBD 4, PSA 153.65, QED 0.05
Compound (SMILES): O=C(O)CN1CC[C@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
InChIKey: IITDFLPWQNTSGH-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.61, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)C(C)(C)SSC[C@@H](C(N)=O)NC1=O
InChIKey: YMYFYBBVZDXEHG-HRQVEJTHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1641.9
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: ULGNXDYHOOREFP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 429.51, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): COCCOc1cccc([C@@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: HXIVPDQBEHXCEX-NRFANRHFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.59, ALogP 4.22, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CC2)c1
InChIKey: YUULBJHHNKTNKJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.58, ALogP 4.74, HBA 5, HBD 2, PSA 74.69, QED 0.48
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1ccc(C2CC2)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: FMVBXUNMYNNLGD-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2occc2n1
InChIKey: KYKLRIFADFVYJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 577.57, ALogP 5.56, HBA 10, HBD 0, PSA 104.22, QED 0.26
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: IASBQNIEVYMTDQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using supercoiled pBR322 as substrate preincubated for 1 hrs followed by proteinase K addition and measured after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.39, ALogP 2.12, HBA 3, HBD 4, PSA 86.02, QED 0.43
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(C(=O)NC3CC3)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BFFBCVLRDLSLSX-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: NHBGNYXOQXDPNW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 462.38 nM (pChEMBL 6.329999923706055)
Descriptors: MW 651.77, ALogP 5.54, HBA 10, HBD 3, PSA 153.12, QED 0.14
Compound (SMILES): COC(=O)[C@H](CCNC(=O)[C@H]1C[C@@H](CCc2ccc3cccnc3n2)C1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: HFCDHZAPGJUVNR-PWWKTKHKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 552.7, ALogP 3.54, HBA 7, HBD 2, PSA 127.35, QED 0.35
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-CTNGQTDRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: XZYLEBVCNBTCLO-BGYRXZFFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3Cl)cc21
InChIKey: XQHGEVUJHGTDGF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.98, ALogP 4.11, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: JOXKZYYJDVJPRD-NRFANRHFSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.98, ALogP 5.13, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: QQOPGTOAAWVVGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 708.77, ALogP 4.45, HBA 12, HBD 2, PSA 163.86, QED 0.12
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: DHVROYGVBHYZEW-SANMLTNESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 619.08, ALogP 6.46, HBA 5, HBD 2, PSA 100.63, QED 0.27
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: HMXPOJGLAJVACD-PZBUJYQLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 991.1, ALogP 5.99, HBA 14, HBD 3, PSA 207.53, QED 0.08
Compound (SMILES): COc1cncc(-n2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: QADCZWYZJFCFBE-ROPPNANJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.59, ALogP 2.8, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)cc2C1.Cl
InChIKey: MIIRFVXXHBKKQS-NTISSMGPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.49, ALogP 3.85, HBA 5, HBD 1, PSA 88.58, QED 0.69
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2NC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: YNYALZQWHDBHEC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.31, ALogP 3.39, HBA 6, HBD 5, PSA 127.84, QED 0.4
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PBAXCEHIZFCZOJ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: BEVITLBWLFCEBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 676.77, ALogP 5.98, HBA 10, HBD 2, PSA 145.4, QED 0.11
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-OREGWCPLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: IEOQAZZCYBXYMQ-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 729.95, ALogP 8.18, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): O=C(O)CN1CC[C@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
InChIKey: IITDFLPWQNTSGH-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.61, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1ccc(C2CC2)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: FMVBXUNMYNNLGD-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52