lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C2ON=C(c3ccc(-c4ccc(Cl)cc4)o3)N2c2ccc(N3CCNCC3)cc2)c(F)c1
InChIKey: NQESPVWTXKDFFE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.97, ALogP 6.19, HBA 6, HBD 1, PSA 53.24, QED 0.34
Compound (SMILES): Fc1cc(F)cc(C2ON=C(c3ccc(-c4ccc(Cl)cc4)o3)N2c2ccc(N3CCNCC3)cc2)c1
InChIKey: IOEWHUVVOHHRDF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 520.97, ALogP 6.19, HBA 6, HBD 1, PSA 53.24, QED 0.34
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4c[nH]cn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: KECNMIOXQSMLDW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.95, ALogP 4.63, HBA 7, HBD 2, PSA 81.92, QED 0.44
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4cnc(-c5ccccc5)nc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: HANUVWPRANRHOJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccc(-c5ncccn5)cc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: VMBVYIUKVXLQTB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccc(-c5cncnc5)cc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: GIDNAZYCGIBNKS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4cccc(-c5cncnc5)c4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: OLNMTGSIKLTZCY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: YCRNUCBVYJRPTD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cccnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DSIICHITQDHXRE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 562.07, ALogP 6.97, HBA 7, HBD 1, PSA 66.13, QED 0.24
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4ccccc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: HPLQQIPBTRZDSJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 561.09, ALogP 7.57, HBA 6, HBD 1, PSA 53.24, QED 0.23
Compound (SMILES): Clc1cccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)c1
InChIKey: AIOXNMPFHMQKSX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 563.06, ALogP 6.36, HBA 8, HBD 1, PSA 79.02, QED 0.26
Compound (SMILES): Fc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: YMDHZMGPKRALSL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.61, ALogP 5.85, HBA 8, HBD 1, PSA 79.02, QED 0.29
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1Cl
InChIKey: VXQBATYBJPWXSC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 597.51, ALogP 7.02, HBA 8, HBD 1, PSA 79.02, QED 0.23
Compound (SMILES): Fc1cc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)ccc1Cl
InChIKey: TYJLQBFGIJNZAL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 581.05, ALogP 6.5, HBA 8, HBD 1, PSA 79.02, QED 0.25
Compound (SMILES): c1ccc(C2ON=C(c3ccc(-c4ccncc4)o3)N2c2ccc(N3CCNCC3)cc2)c(-c2cncnc2)c1
InChIKey: XJPWEUGASNNPSG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529.6, ALogP 5.11, HBA 9, HBD 1, PSA 91.91, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: LUVGQMIABQYOSC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 558.64, ALogP 5.72, HBA 9, HBD 1, PSA 88.25, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: ZGSCLCGORFILOB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.67, ALogP 5.07, HBA 9, HBD 2, PSA 108.12, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: ZLCHYXMKVDHWGU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.63, ALogP 5.58, HBA 9, HBD 1, PSA 102.81, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)c1
InChIKey: GFOXUTMJYHNVNY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 553.63, ALogP 5.58, HBA 9, HBD 1, PSA 102.81, QED 0.29
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccncc4)N3c3ccc(C4CCNCC4)cc3)o2)cc1
InChIKey: VGQMSEKUQSSVLH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.99, ALogP 6.36, HBA 6, HBD 1, PSA 62.89, QED 0.36
Compound (SMILES): FC1(F)CCN(c2ccc(N3C(c4ccc(-c5ccc(Cl)cc5)o4)=NOC3c3ccncc3)cc2)CC1
InChIKey: DROFNIUJDSSHNG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.97, ALogP 7.13, HBA 6, HBD 0, PSA 54.1, QED 0.28
Compound (SMILES): Clc1ccc(-c2ccc(C3=NOC(c4ccncc4)N3Cc3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: HFVCVGVPUULPLF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500, ALogP 5.3, HBA 7, HBD 1, PSA 66.13, QED 0.39
Compound (SMILES): CNc1ncc2c(C(C)C)nn(C[C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCGOCNORRXHECG-HAQNSBGRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.41, ALogP 2.54, HBA 6, HBD 2, PSA 75.86, QED 0.91
Compound (SMILES): CNc1ncc2c(C(C)C)nn(C[C@@H]3CCCN3)c2n1
InChIKey: QYXBUXFSNRWCSI-JTQLQIEISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.37, ALogP 1.74, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1ncc2c(C(C)C)nn(CC3CCCNC3)c2n1
InChIKey: FMWJRFOMGKUIMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.4, ALogP 1.99, HBA 6, HBD 2, PSA 67.66, QED 0.9
Compound (SMILES): CNc1ncc2c(C(C)C)nn(CC3CCNCC3)c2n1
InChIKey: HRHQKUTWEQVUDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 288.4, ALogP 1.99, HBA 6, HBD 2, PSA 67.66, QED 0.9
Compound (SMILES): C=C(C)c1nn(C[C@H]2CC[C@H](O)CC2)c2nc(NC)ncc12
InChIKey: WYCSYGHXJGVXDE-HAQNSBGRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 301.39, ALogP 2.45, HBA 6, HBD 2, PSA 75.86, QED 0.91
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BJFADWIVXIPKGC-CTYIDZIISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.43, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@@H](O)CC3)c2n1
InChIKey: BJFADWIVXIPKGC-OTVXOJSOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.43, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: RENRJGXFTHYPPG-CTYIDZIISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 336.44, ALogP 3.05, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccccc3)nn(C[C@H]3CC[C@@H](N)CC3)c2n1
InChIKey: RENRJGXFTHYPPG-OTVXOJSOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.44, ALogP 3.05, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccc(OC)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: RROWXJNEWORONQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 366.47, ALogP 3.06, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3cccc(OC)c3)nn(CC3CCC(N)CC3)c2n1
InChIKey: JUQPSUXJSPFYGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.47, ALogP 3.06, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3ccccc3OC)nn(CC3CCC(N)CC3)c2n1
InChIKey: FKBYTGDPKDUXOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.47, ALogP 3.06, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3ccc(C(F)(F)F)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: HDAXKYDWUMHJMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.44, ALogP 4.07, HBA 6, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: UGZQRISUXQPPHS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 423.58, ALogP 1.7, HBA 6, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: PMRJMYCLQDPGBL-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.6, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1SCCC#N
InChIKey: CXZJEHOMRXHURM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 33480 nM (pChEMBL 4.46999979019165)
Descriptors: MW 304.35, ALogP 3.56, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1SCCC#N
InChIKey: BRONXUYRXDWEOW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 27490 nM (pChEMBL 4.559999942779541)
Descriptors: MW 300.38, ALogP 3.73, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1SCCC#N
InChIKey: OFIYQMZOBQYYFZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.8, ALogP 4.07, HBA 5, HBD 0, PSA 62.98, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(C#N)CC2)cc1
InChIKey: HAUALKSCXFKSJA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 369.51, ALogP 3.36, HBA 5, HBD 0, PSA 56.57, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(C(F)(F)F)CC2)cc1
InChIKey: GTIUYPCJWSWTAF-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.5, ALogP 4.4, HBA 4, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1
InChIKey: FYNKTKAUIWKPFC-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCC(F)(F)C2)cc1
InChIKey: DBSXGPWKFOLBKY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)C2)cc1
InChIKey: ZXQJVMUAYSKASR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 366.45, ALogP 3.46, HBA 4, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: MQROJBFPDOVWEY-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 387.52, ALogP 2.29, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIKey: NZVJHOMPLGFESX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.49, ALogP 2.83, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: YOCOSWMTTVZEPP-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.59, ALogP 3.72, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: GPRZKJOBKPNJPG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 455.62, ALogP 3.64, HBA 6, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: TXUQRJZCUVIQAO-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.56, ALogP 3.17, HBA 6, HBD 0, PSA 66.23, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccn3C)CC2)cc1
InChIKey: BMCRIVSNCITINR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.6, ALogP 2.92, HBA 6, HBD 0, PSA 58.02, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: BJZLZNTUAFMKOC-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 505.68, ALogP 4.8, HBA 6, HBD 0, PSA 53.09, QED 0.31
Compound (SMILES): COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: ZPGZREGNFRDDSM-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.52, ALogP 2.51, HBA 6, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: OXYHPPLQRMOLJS-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.55, ALogP 2.9, HBA 6, HBD 0, PSA 62.32, QED 0.45
Compound (SMILES): CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: LDBRFLXYGOYTBE-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.6, ALogP 3.53, HBA 6, HBD 0, PSA 62.32, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)cc1
InChIKey: GRFZPGMCACWDHE-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 465.59, ALogP 3.94, HBA 6, HBD 0, PSA 62.32, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccc(F)cc3)CC2)cc1
InChIKey: IGSJOLHJKRUAEV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.58, ALogP 4.08, HBA 6, HBD 0, PSA 62.32, QED 0.4
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccccc3)n2)nc2ccccc21
InChIKey: XZWBCWGUXRTCRD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: AYDBKOFFSNZNIW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(Cl)cc3)n2)nc2ccccc21
InChIKey: MLYOBUVJVMVCCI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 335.8, ALogP 4.43, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)nc2ccccc21
InChIKey: JHACYRDRFCKQIN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 3.61, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccccc2F)o1
InChIKey: MCQIPFQCTLYUJA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.43, ALogP 4.56, HBA 6, HBD 3, PSA 117.35, QED 0.53
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3ccccn3)c2)o1
InChIKey: QEFIUPVSZQTCDL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.49, ALogP 3.27, HBA 10, HBD 2, PSA 127.53, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3cccnc3)c2)o1
InChIKey: RQBBUJRXWQTRBZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.49, ALogP 3.27, HBA 10, HBD 2, PSA 127.53, QED 0.39
Compound (SMILES): Cc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1
InChIKey: OGZIZBLZLLIMTJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.41, ALogP 2.61, HBA 8, HBD 2, PSA 105.41, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(-c3ccccc3)c2)o1
InChIKey: UMAVGOMCHHAWKO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.48, ALogP 3.96, HBA 8, HBD 2, PSA 105.41, QED 0.46
Compound (SMILES): O=C(O)c1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1
InChIKey: RBAQWCUKBILJHM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.39, ALogP 2, HBA 9, HBD 3, PSA 142.71, QED 0.55
Compound (SMILES): O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1
InChIKey: PWQXCYLQJXYHMK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.85, ALogP 3.06, HBA 7, HBD 2, PSA 109.59, QED 0.64
Compound (SMILES): CC(C)(C(=O)Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1
InChIKey: PQAPOLUOGYUHFT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.93, ALogP 3.73, HBA 7, HBD 2, PSA 109.59, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: SGNDVLKBECZULH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.94, ALogP 3.87, HBA 7, HBD 2, PSA 109.59, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)o1
InChIKey: XHQCVTXKMOCNKV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 495.97, ALogP 4.26, HBA 7, HBD 2, PSA 109.59, QED 0.53
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1
InChIKey: OOYCDLIDFANZKH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.37, ALogP 3.61, HBA 6, HBD 3, PSA 117.35, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1
InChIKey: JHUYVAJTSXKSOB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.38, ALogP 4.57, HBA 6, HBD 3, PSA 117.35, QED 0.42
Compound (SMILES): O=C(O)Cc1cccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)c1
InChIKey: MLUXMNCPCSFOHY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.41, ALogP 4.5, HBA 6, HBD 3, PSA 117.35, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1
InChIKey: VJNHSQUDOVDULC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.41, ALogP 4.5, HBA 6, HBD 3, PSA 117.35, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(C2CCC(NC(=O)c3nnc(Nc4ccccc4F)o3)CC2)cc1
InChIKey: WLYABPYUFKPJEM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.46, ALogP 4.04, HBA 6, HBD 3, PSA 117.35, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
InChIKey: YSLYQJRLSVHXAK-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 438.46, ALogP 4.95, HBA 6, HBD 3, PSA 117.35, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(Nc2ccccc2)o1
InChIKey: PEVOMCOIDIUZEI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.39, ALogP 2.9, HBA 7, HBD 2, PSA 92.52, QED 0.72
Compound (SMILES): O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccccc1
InChIKey: SIQZBMCHNIQQOL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.4, ALogP 2.41, HBA 7, HBD 2, PSA 109.59, QED 0.68
Compound (SMILES): CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: ZXBGDMYNCLFGDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.34, ALogP 3.48, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCNC2)CC1
InChIKey: GQDSQCQJLXEXKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.31, ALogP 3.14, HBA 3, HBD 2, PSA 47.61, QED 0.86
Compound (SMILES): CCN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MLZKBOIYCFMLEI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.37, ALogP 3.87, HBA 3, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CCN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MLZKBOIYCFMLEI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.37, ALogP 3.87, HBA 3, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CCN1CCC[C@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MLZKBOIYCFMLEI-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 399.37, ALogP 3.87, HBA 3, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1
InChIKey: XJDNAMFCUOWNRL-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 461.44, ALogP 5.06, HBA 3, HBD 1, PSA 38.82, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1
InChIKey: AYGDAGGEXLYLEB-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.4, ALogP 4.26, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CCc3ccccc3)C2)CC1
InChIKey: GRDNNNQJCZJMHL-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 475.46, ALogP 5.1, HBA 3, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CCCc3ccccc3)C2)CC1
InChIKey: LHNFCNUXICTTPA-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: OULRKKBJQGZFKL-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.38, ALogP 4.02, HBA 3, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): CC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MRWPMHPRTUDIMC-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.39, ALogP 4.26, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: HTDQROHVXBFUTQ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.92, ALogP 3.5, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: OPWYDQPIOWOAOA-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.93, ALogP 4.38, HBA 3, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: XFVGWEJQGGMTKW-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.93, ALogP 4.38, HBA 3, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1Cl
InChIKey: UYGVZNATVIIKQC-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.96, ALogP 3.67, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: BODDKEARCIYMET-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.93, ALogP 3.36, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: XOFURTMJFUZZKK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.93, ALogP 3.36, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: IDIFNRFDYWJENT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.38, ALogP 3.47, HBA 3, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1
InChIKey: DHBRATZSWLXXFK-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 372.51, ALogP 2.72, HBA 4, HBD 1, PSA 48.05, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: WWOUDWIOTMVQOQ-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.48, ALogP 3.73, HBA 3, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: LHBZPIMWVGKCEK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.48, ALogP 3.73, HBA 3, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1
InChIKey: MSJRIDQJDXRWJK-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 367.5, ALogP 2.58, HBA 4, HBD 1, PSA 62.61, QED 0.89
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1
InChIKey: PHAVFJLCBQJVDF-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.5, ALogP 2.58, HBA 4, HBD 1, PSA 62.61, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: TWKNCTJLUAFJMA-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.93, ALogP 3.36, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1
InChIKey: ZKEJIXVSIPFVQF-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.58, ALogP 2.11, HBA 5, HBD 1, PSA 72.96, QED 0.79