lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(CC)Oc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: FJNJKOBOWGABEB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.41, ALogP 5.52, HBA 7, HBD 1, PSA 82.57, QED 0.46
Compound (SMILES): CCCP(=O)(Oc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)OC(C)C
InChIKey: ANYFFTINPHKPKX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.47, ALogP 6.3, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCOP(=O)(Oc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)c1ccccc1
InChIKey: NIXSZQKMFCIGCY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.46, ALogP 5.83, HBA 7, HBD 1, PSA 82.57, QED 0.31
Compound (SMILES): CCOP(=O)(CC)Oc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: YSNCEPKRXMFOER-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 5.42, HBA 8, HBD 1, PSA 116.48, QED 0.27
Compound (SMILES): CCCP(=O)(Oc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OC(C)C
InChIKey: WQSBUARVLZGAFF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 6.2, HBA 8, HBD 1, PSA 116.48, QED 0.22
Compound (SMILES): CCOP(=O)(CC)Oc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: AEINXYJDBHHARD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.4, ALogP 5.1, HBA 7, HBD 2, PSA 99.36, QED 0.4
Compound (SMILES): CCCP(=O)(Oc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1)OC(C)C
InChIKey: DJQLBHYKVPCUPQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.46, ALogP 5.88, HBA 7, HBD 2, PSA 99.36, QED 0.33
Compound (SMILES): CCP(=O)(O)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: ABZZHDPGVFGOHO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 399.39, ALogP 4.79, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): CCCP(=O)(O)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: AHGGHNRODGIMKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 413.41, ALogP 5.18, HBA 6, HBD 2, PSA 93.57, QED 0.49
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)OCC
InChIKey: QWNLXFWRYMIBSP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.44, ALogP 5.66, HBA 7, HBD 1, PSA 82.57, QED 0.42
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC
InChIKey: BAOFSPORUOMYDN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 442.41, ALogP 5.56, HBA 8, HBD 1, PSA 116.48, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(O)c1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: RYYAOSBWLBJCKA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.41, ALogP 5.05, HBA 9, HBD 2, PSA 136.71, QED 0.24
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)OCC
InChIKey: UZYITJZOYUMOQZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.43, ALogP 5.24, HBA 7, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)C(O)c1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: BFPCGNAMLGFTPV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.43, ALogP 4.73, HBA 8, HBD 3, PSA 119.59, QED 0.33
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)OCC
InChIKey: IUKPUKAIZMZHJI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.44, ALogP 5.66, HBA 7, HBD 1, PSA 82.57, QED 0.42
Compound (SMILES): CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)C(C)C)n1
InChIKey: CHRNOULDYAIFGT-VABKMULXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-gp
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 692.93, ALogP 6.71, HBA 12, HBD 3, PSA 161.5, QED 0.17
Compound (SMILES): COc1ccc(C(C)NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc1
InChIKey: VYMGRTVYMLFJRF-JUQRWGLSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 615.82, ALogP 6.45, HBA 9, HBD 3, PSA 131.54, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)c(OC)c1
InChIKey: VRRVKYGPIOCODO-ZEQRLZLVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 631.82, ALogP 5.9, HBA 10, HBD 3, PSA 140.77, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)c(OC)c1
InChIKey: CAYVPUSHFHKNMI-GOTSBHOMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 617.79, ALogP 6.22, HBA 10, HBD 3, PSA 140.77, QED 0.23
Compound (SMILES): COc1cc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc(OC)c1OC
InChIKey: SQGNMHONRVFIIQ-GOTSBHOMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 647.82, ALogP 6.23, HBA 11, HBD 3, PSA 150, QED 0.21
Compound (SMILES): CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3ccc(OC)c(OC)c3)C(C)C)n2)C(C)C)n1
InChIKey: NFJKXBNPYJGZJL-VXKWHMMOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cytometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.73, ALogP 5.05, HBA 10, HBD 2, PSA 128.74, QED 0.29
Compound (SMILES): COc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC
InChIKey: VUSXKXGCZNKQFS-SANMLTNESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Stimulation of ATPase activity of ABCB1 (unknown origin) expressed in High Five insect cell membrane assessed as ATP hydrolysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 573.67, ALogP 5.78, HBA 8, HBD 2, PSA 115.85, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc1n2
InChIKey: MCTYQNKZLHHNCP-BZSNNMDCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-gp
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 546.74, ALogP 4.75, HBA 9, HBD 3, PSA 125.97, QED 0.44
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-IVTYSHCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of human VDR expressed in HEK293 cells cotransfected with mouse VDRE, Tk-Sppx3-LUC reporter plasmid measured after 24 hrs by luciferase reporter assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-KWTDDKNMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-BNRYCDLCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-NWNPMFOZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): CC(C)=CCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: BYWYWHFKBQHXGJ-UKWGHVSLSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 361.4, ALogP 4.63, HBA 5, HBD 2, PSA 71.69, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cn(CC3CCCCC3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: UZLBYIOAULCPEQ-YVNNLAQVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometric analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.45, ALogP 5.25, HBA 5, HBD 2, PSA 71.69, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: ODKHXTFNHWFZMP-YVNNLAQVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.4, ALogP 4.72, HBA 5, HBD 2, PSA 71.69, QED 0.5
Compound (SMILES): COc1cccc(Cn2cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c3ccccc32)c1
InChIKey: QAHCNCVNSLMQAR-RMORIDSASA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 413.43, ALogP 4.73, HBA 6, HBD 2, PSA 80.92, QED 0.47
Compound (SMILES): O=C1/C(=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: XWBBJOPVEPACOL-AFPJDJCSSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometric analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.3, ALogP 5.48, HBA 5, HBD 2, PSA 71.69, QED 0.4
Compound (SMILES): O=C1/C(=C/c2cn(CCCc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: HASHGPVYDUSVML-CFRMEGHHSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometric analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.46, ALogP 5.3, HBA 5, HBD 2, PSA 71.69, QED 0.44
Compound (SMILES): CCCCn1c(C)c(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: AJGKQXIVAXXUTP-NDENLUEZSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 363.41, ALogP 4.78, HBA 5, HBD 2, PSA 71.69, QED 0.65
Compound (SMILES): CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccc(C)c21
InChIKey: DAJKIRPDVOVALH-OCKHKDLRSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.41, ALogP 4.78, HBA 5, HBD 2, PSA 71.69, QED 0.65
Compound (SMILES): CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccc(OC)c21
InChIKey: XIUCFEYWPYLZJF-OCKHKDLRSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.41, ALogP 4.48, HBA 6, HBD 2, PSA 80.92, QED 0.64
Compound (SMILES): CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(C)ccc21
InChIKey: RVTBQLHGUHRZHN-UKWGHVSLSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.41, ALogP 4.78, HBA 5, HBD 2, PSA 71.69, QED 0.65
Compound (SMILES): CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(OC)ccc21
InChIKey: VPYDOPVXCSXLMF-ZBKNUEDVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 379.41, ALogP 4.48, HBA 6, HBD 2, PSA 80.92, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cn(Cc3cccc(O)c3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: VOOCIHMHVUKUBC-AFPJDJCSSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometric analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.4, ALogP 4.42, HBA 6, HBD 3, PSA 91.92, QED 0.44
Compound (SMILES): CCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: WGHODTZLEHKXQC-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 376.43, ALogP 2.68, HBA 5, HBD 3, PSA 110.88, QED 0.4
Compound (SMILES): CCCCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: ZYPMMXMURLBCLR-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 404.49, ALogP 3.46, HBA 5, HBD 3, PSA 110.88, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GYZOWTMQIKRUKH-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.51, ALogP 3.51, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2c[nH]c3ccccc23)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XZTGIIRJMIIWHN-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 477.54, ALogP 4, HBA 5, HBD 4, PSA 126.67, QED 0.29
Compound (SMILES): CCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: CWYCSXCPQBWPFU-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 418.48, ALogP 2.21, HBA 5, HBD 5, PSA 146.76, QED 0.15
Compound (SMILES): CCCCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: PRKYXODIZZEVEQ-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 446.53, ALogP 2.99, HBA 5, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: LFXHMJHEJHADCV-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in wild type Influenza A virus (A/WSN/1933(H1N1)) infected in allantoic fluid of embryonated chicken egg using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 480.55, ALogP 3.04, HBA 5, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: AXFCKENUDNTMRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 641.7, ALogP 5.33, HBA 10, HBD 1, PSA 109.08, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: WQROZMCEHXFGBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 654.74, ALogP 5.24, HBA 10, HBD 1, PSA 103.09, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PDVPMUDAAPKQBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 633.7, ALogP 6.34, HBA 9, HBD 1, PSA 112.36, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PLLKNTADWFHSNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 647.73, ALogP 5.48, HBA 10, HBD 1, PSA 117.04, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LPCWRKLTAPXZDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VYGZVRWOGVFSLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccsc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DOTUMOAINSRLGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(-c5ccsc5)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JGBFZYXPJYFPPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 680.8, ALogP 6.86, HBA 9, HBD 1, PSA 93.23, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5cnn(C)c5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DCZPJWOVYXWMRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 4354 nM (pChEMBL 5.360000133514404)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5ccsc5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OYZHDWUFYBWZDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cccs5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JZHLJSQRMBQYME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccco5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PEFYXLPKRGWTPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(c2ccccc2)CN(C)CC3)ncc1Cl
InChIKey: IMLPTVNOQPZHSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.05, ALogP 5.6, HBA 6, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: UNVJKMKVJXWKNX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.97, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CCCCC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: HSCXFZRWWNVICY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 493.06, ALogP 5.74, HBA 6, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): C=C1CNCCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: GCVRKWYNRILXKN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.93, ALogP 4.14, HBA 6, HBD 4, PSA 90.97, QED 0.48
Compound (SMILES): C=C1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: AEKJPCHGTMQXDQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.96, ALogP 4.48, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): C/C=C1\CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: HVQXOMBEMKJVOC-AYSLTRBKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.99, ALogP 4.87, HBA 6, HBD 3, PSA 82.18, QED 0.5
Compound (SMILES): C/C=C1/CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: HVQXOMBEMKJVOC-XRVIQIRUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.99, ALogP 4.87, HBA 6, HBD 3, PSA 82.18, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCCC3)ncc1Cl
InChIKey: DUETYWKLKOISFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 509.05, ALogP 5.19, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)CCCC3)ncc1Cl
InChIKey: ICYMRJXTNSDJCF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 495.03, ALogP 4.8, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CNCC3)ncc1Cl
InChIKey: AKBLFCHEFXTDBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.95, ALogP 4.23, HBA 6, HBD 4, PSA 90.97, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(CC(=O)N(C)C)CC3)ncc1Cl
InChIKey: XYJHFAIWNWCPJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 522.05, ALogP 4.03, HBA 7, HBD 3, PSA 102.49, QED 0.43
Compound (SMILES): CCC(=O)N1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2C(C)C1
InChIKey: ABKGHWKSGAOXGR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 493.01, ALogP 4.88, HBA 6, HBD 3, PSA 99.25, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C(C)=O)CC3)ncc1Cl
InChIKey: IBUOCLLDDGZTCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 478.98, ALogP 4.48, HBA 6, HBD 3, PSA 99.25, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc(F)c1Cl
InChIKey: NLZAKZWWRVMKRS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.96, ALogP 4.71, HBA 6, HBD 3, PSA 82.18, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc(NC)c1Cl
InChIKey: PLUUPGPFDIGTEC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.02, ALogP 4.61, HBA 7, HBD 4, PSA 94.21, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc(N2CCOCC2)c1Cl
InChIKey: LFHOAVLOFVEZTR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.08, ALogP 4.4, HBA 8, HBD 3, PSA 94.65, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc2sccc12
InChIKey: KOPLHNDWAXNZKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.62, ALogP 5.13, HBA 7, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc2cccnc12
InChIKey: LVQKLELAYGRVMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 4.46, HBA 7, HBD 3, PSA 95.07, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)nc2ccccc12
InChIKey: PGQZDWLCMKBNIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 5.07, HBA 6, HBD 3, PSA 82.18, QED 0.38
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCOCC4)n3)cc21
InChIKey: WKAIRPWODAMCTC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.04, ALogP 4.68, HBA 7, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc21
InChIKey: RMBJAPLSOZTGDA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.07, ALogP 5.39, HBA 7, HBD 2, PSA 87.22, QED 0.47
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)cc21
InChIKey: DWSUPVLNYBTFKY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.05, ALogP 5.14, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: LEJSTVMXRPKNQA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.03, ALogP 4.12, HBA 7, HBD 3, PSA 99.25, QED 0.48
Compound (SMILES): CC1CN(C)CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)cc21
InChIKey: PYYVZOAOTZMECL-RYNLLAOWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.99, ALogP 3.55, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)nc3oc2=O)c1
InChIKey: FDHUCQKHMHMPAC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.59
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1
InChIKey: ZMROFNUQQNWVMM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIKey: GLVLHQQZXXQWEI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1cncc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: NOZUCNQJIWADAC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1ccnc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: MGQRMXXEZZEACZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.51, ALogP 2.33, HBA 7, HBD 2, PSA 130.84, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F
InChIKey: FXNBBQANCQCLGY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.49, ALogP 3.89, HBA 6, HBD 2, PSA 110.53, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F
InChIKey: GETITGUMUDFBSL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4cnccn4)cc3oc2=O)c1F
InChIKey: KZZVDCJDNUXICL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIKey: AHVPJUFHNLJJBB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.48, ALogP 3.3, HBA 8, HBD 3, PSA 135.45, QED 0.36
Compound (SMILES): [3H]C([3H])(C(=O)O)C([3H])([3H])c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-WQUPFYEISA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Binding affinity to human GPR17 expressed in CHO-K1 cell membranes after 60 mins by saturation curve study
Measurement: Kd = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): CN[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
InChIKey: QNWHLBSNWDAJMZ-HBMCJLEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.5, ALogP 1.53, HBA 5, HBD 6, PSA 147.99, QED 0.27
Compound (SMILES): CN[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
InChIKey: AFAFFSSNAUKMNO-HBMCJLEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung somatic ACE using FAPGG substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.5, ALogP 1.23, HBA 6, HBD 7, PSA 168.22, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: YIIMJDHGEFYSBL-GAZPGATBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung somatic ACE using FAPGG substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.52, ALogP 1.64, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: PRQZJBRLTLSRGU-YWQVJIEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.54, ALogP 1.83, HBA 5, HBD 6, PSA 165.06, QED 0.23
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(CC(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: RYOODXLRWUTRMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.6, ALogP 4.37, HBA 3, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(CC(N)=O)c2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: IJIAVFTWJAFUFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 450.6, ALogP 4.37, HBA 3, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ncccc3F)c2[nH]1
InChIKey: DCQDWORRDTVBGL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of aureus Escherichia coli DNA gyrase A2B2 using pBR322 plasmid DNA as substrate by coupled enzyme reaction assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 435.46, ALogP 3.59, HBA 6, HBD 4, PSA 128.71, QED 0.38
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1
InChIKey: BBQRBXPCOFYEMM-SHTZXODSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.47, ALogP 3.15, HBA 9, HBD 3, PSA 118.94, QED 0.45
Compound (SMILES): CCOP(=O)(OCC)C(O)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: URSXGACDJHBFJN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.44, ALogP 5.15, HBA 8, HBD 2, PSA 102.8, QED 0.41
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC
InChIKey: WDRXORCBTBXQBX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.41, ALogP 5.56, HBA 8, HBD 1, PSA 116.48, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(O)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: OLYMWKPKZVDPCV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 4577 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.41, ALogP 5.05, HBA 9, HBD 2, PSA 136.71, QED 0.24
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1)OCC
InChIKey: DZFVHIRRFAADID-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.43, ALogP 5.24, HBA 7, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): CCOP(=O)(Cc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)OCC
InChIKey: OUSKEGTXGKODAX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.47, ALogP 5.97, HBA 7, HBD 1, PSA 82.57, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(Nc3ccc(CP(=O)(O)O)cc3)ncn2)c1
InChIKey: IODPOLOMIWXHEG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.3, ALogP 3.47, HBA 6, HBD 3, PSA 138.48, QED 0.33