lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: RXUHYHMLLDSVIR-MNQXGVLQSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 452.51, ALogP 2.57, HBA 9, HBD 2, PSA 107.85, QED 0.56
Compound (SMILES): COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: STVLAIOEZXTGBZ-KBINPUMDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.56, ALogP 3.43, HBA 8, HBD 2, PSA 98.26, QED 0.57
Compound (SMILES): COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ROYGGNJCSVBHRS-ULIAPGIUSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 434.5, ALogP 3.16, HBA 8, HBD 1, PSA 87.62, QED 0.63
Compound (SMILES): COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: ZIEKVRDXDUZMKV-QZTJIDSGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.58, ALogP 3.35, HBA 8, HBD 2, PSA 98.26, QED 0.55
Compound (SMILES): COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: PSWGGCHTEAIXLM-IEBWSBKVSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 436.51, ALogP 3.07, HBA 8, HBD 1, PSA 87.62, QED 0.6
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-NYIVEISTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: FHTDGAZUCMURNX-USQCNKNISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.51, ALogP 1.54, HBA 10, HBD 3, PSA 128.08, QED 0.47
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-VITDHJIUSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@H](O)[C@@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-DPVYHKBMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-WCQWESQNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: XTVIZXPGQNSAAD-MUBUASPDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: PEKRPORMYGTOHQ-VGRWIXQOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: DNYLEYUAAXOKIE-KDBXJUNGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.58, ALogP 2.55, HBA 9, HBD 4, PSA 125.83, QED 0.38
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GHHOFTMHPOSKMT-FRALDWEZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.57, ALogP 1.95, HBA 10, HBD 4, PSA 138.72, QED 0.37
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: WCUIUMSVLSFGOF-CVEARBPZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.55, ALogP 2.79, HBA 9, HBD 2, PSA 107.49, QED 0.54
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: DSDOZOZJMRNMPG-WBVHZDCISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 438.48, ALogP 2.52, HBA 9, HBD 1, PSA 96.85, QED 0.6
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: NDXWAAKFUDDIDP-PBHICJAKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.55, ALogP 2.35, HBA 9, HBD 3, PSA 127.36, QED 0.49
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: HDUOQGPJPLEPTI-KDOFPFPSSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 451.48, ALogP 2.08, HBA 9, HBD 2, PSA 116.72, QED 0.58
Compound (SMILES): COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: VVICNROVRMVIAW-IEAUQHRDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 481.58, ALogP 2.84, HBA 9, HBD 3, PSA 118.49, QED 0.47
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1
InChIKey: UWYRBEMRLWEHSY-WKILWMFISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.48, ALogP 2.04, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCCC1
InChIKey: KTJOPUTZKZLREI-WKILWMFISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 391.48, ALogP 2.8, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: YGGYBJSDWZSAAU-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.38, ALogP 1.89, HBA 7, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: VWIDJTODOGUOHO-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.51, ALogP 1.33, HBA 8, HBD 2, PSA 117.93, QED 0.62
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant human GST-tagged CDK4/cyclin D1 expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): c1ccc2c(c1)nnn2-c1ccnc(NC2CCCCC2)n1
InChIKey: YVLVTFFRFJLZON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.36, ALogP 2.96, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: WSWSBITYPSLFFB-MNDPQUGUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 291.31, ALogP 1.68, HBA 8, HBD 2, PSA 149.27, QED 0.37
Compound (SMILES): NC(=O)/N=[N+](\[O-])c1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: DZQACKGQYMBNFT-HNENSFHCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 309.33, ALogP 1.27, HBA 7, HBD 3, PSA 168.57, QED 0.43
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P25 (unknown origin)
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/P25 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: TWOGVSMCVZUIJI-FRALDWEZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 515.57, ALogP 1.95, HBA 10, HBD 4, PSA 138.72, QED 0.37
Compound (SMILES): COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: OCZXFLPYVJPVBO-KDBXJUNGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.58, ALogP 2.55, HBA 9, HBD 4, PSA 125.83, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: HPAZHEGIKZGDCM-VGRWIXQOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: NBVFLYCKGZUYNY-NYIVEISTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: VQIOYVHLFZXJKX-LHGREFERSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 486.5, ALogP 1.68, HBA 10, HBD 3, PSA 128.08, QED 0.45
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIKey: DGQXHLCSQRKIHE-LHGREFERSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.57, ALogP 2.39, HBA 10, HBD 3, PSA 118.85, QED 0.44
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: STJYMKNNSABJJZ-SQRPBOIWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.56, ALogP 1.78, HBA 11, HBD 3, PSA 131.74, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ZFHGPRXWTHXFEG-LHGREFERSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.5, ALogP 1.68, HBA 10, HBD 3, PSA 128.08, QED 0.45
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIKey: DRXUTILJOGAOMV-LHGREFERSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.57, ALogP 2.39, HBA 10, HBD 3, PSA 118.85, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: VRARNXIVPHOALP-SQRPBOIWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.56, ALogP 1.78, HBA 11, HBD 3, PSA 131.74, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1
InChIKey: WTWWYEPNQHNZPG-SQRPBOIWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.49, ALogP 1.07, HBA 11, HBD 3, PSA 140.97, QED 0.44
Compound (SMILES): COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: RXUHYHMLLDSVIR-MNQXGVLQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.51, ALogP 2.57, HBA 9, HBD 2, PSA 107.85, QED 0.56
Compound (SMILES): COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: STVLAIOEZXTGBZ-KBINPUMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.56, ALogP 3.43, HBA 8, HBD 2, PSA 98.26, QED 0.57
Compound (SMILES): COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ROYGGNJCSVBHRS-ULIAPGIUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.5, ALogP 3.16, HBA 8, HBD 1, PSA 87.62, QED 0.63
Compound (SMILES): COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: ZIEKVRDXDUZMKV-QZTJIDSGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.58, ALogP 3.35, HBA 8, HBD 2, PSA 98.26, QED 0.55
Compound (SMILES): COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: PSWGGCHTEAIXLM-IEBWSBKVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 436.51, ALogP 3.07, HBA 8, HBD 1, PSA 87.62, QED 0.6
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-NYIVEISTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: FHTDGAZUCMURNX-USQCNKNISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.51, ALogP 1.54, HBA 10, HBD 3, PSA 128.08, QED 0.47
Compound (SMILES): COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-VITDHJIUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@H](O)[C@@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-DPVYHKBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GUEBWQFTJDQZMH-WCQWESQNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.58, ALogP 1.81, HBA 10, HBD 4, PSA 138.72, QED 0.38
Compound (SMILES): COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: XTVIZXPGQNSAAD-MUBUASPDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: PEKRPORMYGTOHQ-VGRWIXQOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.59, ALogP 2.41, HBA 9, HBD 4, PSA 125.83, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: DNYLEYUAAXOKIE-KDBXJUNGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.58, ALogP 2.55, HBA 9, HBD 4, PSA 125.83, QED 0.38
Compound (SMILES): COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: GHHOFTMHPOSKMT-FRALDWEZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 515.57, ALogP 1.95, HBA 10, HBD 4, PSA 138.72, QED 0.37
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
InChIKey: TVDNDLRKUKVCCR-SHTZXODSSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.58, ALogP 3.36, HBA 8, HBD 3, PSA 118.13, QED 0.49
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: AUXHQPYDIVPJQT-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.51, ALogP 2.66, HBA 7, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: WCUIUMSVLSFGOF-CVEARBPZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.55, ALogP 2.79, HBA 9, HBD 2, PSA 107.49, QED 0.54
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: DSDOZOZJMRNMPG-WBVHZDCISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.48, ALogP 2.52, HBA 9, HBD 1, PSA 96.85, QED 0.6
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: NDXWAAKFUDDIDP-PBHICJAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.55, ALogP 2.35, HBA 9, HBD 3, PSA 127.36, QED 0.49
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: HDUOQGPJPLEPTI-KDOFPFPSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.48, ALogP 2.08, HBA 9, HBD 2, PSA 116.72, QED 0.58
Compound (SMILES): COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: VVICNROVRMVIAW-IEAUQHRDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 481.58, ALogP 2.84, HBA 9, HBD 3, PSA 118.49, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JANAZDXNIOBICQ-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.41, ALogP 2.07, HBA 7, HBD 2, PSA 97.62, QED 0.75
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: KFIDJSXUJCJHQB-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT (unknown origin)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT (unknown origin)
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
InChIKey: TVDNDLRKUKVCCR-SHTZXODSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.58, ALogP 3.36, HBA 8, HBD 3, PSA 118.13, QED 0.49
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: AUXHQPYDIVPJQT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.51, ALogP 2.66, HBA 7, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant human CDK1/GST-tagged cyclin B expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: HEK-Blue-hTLR7 assay: HEK-Blue-hTLR7 cells were incubated at a density of 250,000˜450,000 cells/mL in a volume of 180 μL in a 96-well plate in Dulbecco's Modified Eagle's medium (DMEM) containing 4.5 g/L glucose, 50 U/mL penicillin, 50 mg/mL streptomycin, 100 mg/mL Normocin, 2 mM L-glutamine, 10% (V/V) heat-inactivated fetal bovine serum for 24 hrs. Then the HEK-Blue-hTLR-7 cells were incubated with addition of 20 μL test compound in a serial dilution in the presence of final DMSO at 1% and perform incubation under 37° C. in a CO2 incubator for 20 hrs. Then 20 μL of the supernatant from each well was incubated with 180 μL Quanti-blue substrate solution at 37° C. for 2 hrs and the absorbance was read at 620˜655 nm using a spectrophotometer. The signalling pathway that TLR7 activation leads to downstream NF-κB activation has been widely accepted, and therefore similar reporter assay was also widely used for evaluating TLR7 agonist (Tsuneyasu Kaisho and Takashi Tanaka, Trends in Immunology, Volume 29, Issue 7, July 2008, Pages 329.sci; Hiroaki Hemmi et al, Nature Immunology 3, 196-200 (2002)).
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.52, ALogP 2.79, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: GKYNMRDLPZEFFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 287.4, ALogP 3.46, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: BVKPKFOSMPFIBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 259.35, ALogP 2.82, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1
InChIKey: NEHSERYKENINRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 285.38, ALogP 3.21, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCC1
InChIKey: NCMJMURXNRVNIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 313.44, ALogP 3.99, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1
InChIKey: JFPFFLJDNQHWMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 327.47, ALogP 4.38, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCCC1
InChIKey: VVZLHQFURHPPLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 341.49, ALogP 4.77, HBA 3, HBD 2, PSA 77.84, QED 0.23
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCc1ccccc1
InChIKey: OSZACJJEDFRFON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 321.42, ALogP 3.65, HBA 3, HBD 2, PSA 77.84, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1
InChIKey: XHSSGAPPAGRSDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIKey: ITKFLEAAWFVYJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(F)c1
InChIKey: FZMJYGNGNKULCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 635.88, ALogP 4.32, HBA 4, HBD 1, PSA 97.54, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(Cl)c1
InChIKey: PIPMMPYCGNCKMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 652.34, ALogP 4.84, HBA 4, HBD 1, PSA 97.54, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(Br)c1
InChIKey: NVKILHRCYSYDIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 696.79, ALogP 4.95, HBA 4, HBD 1, PSA 97.54, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: WDPLKAKJYRNGBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: UHHLCGUYFUJHSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 631.92, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: BZYJAFXEUBCXBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 645.95, ALogP 4.22, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
InChIKey: TVDNDLRKUKVCCR-SHTZXODSSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of quinolone-resistant Staphylococcus aureus A-798 DNA gyrase S84L mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.58, ALogP 3.36, HBA 8, HBD 3, PSA 118.13, QED 0.49
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: AUXHQPYDIVPJQT-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of quinolone-resistant Staphylococcus aureus A-798 DNA gyrase S84L mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.51, ALogP 2.66, HBA 7, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WFHGKGPUCOYBMD-RIEGTJTDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.36, ALogP 2.25, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIKey: ZCITVLSDPCXRRL-AYOQOUSVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.47, ALogP 3.54, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): CC1(C)c2cnc(C3CC3)nc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIKey: UBOJLBRUXZIMSC-HEFCMCLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.47, ALogP 3.54, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2=O)CO[C@@H]1c1cc(F)ccc1F
InChIKey: KWHHFCJEDQHJMW-JEBQAFNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.36, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3O2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: YDIOUDKFLIVSGO-RPVQJOFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.35, ALogP 2.93, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): Cc1nc2c(o1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: YNXKDZAZTKIGHB-HYSWKAIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.35, ALogP 2.43, HBA 5, HBD 1, PSA 64.52, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: NRTUDFQDPVFTRM-MURWCNHISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.34, ALogP 2.88, HBA 4, HBD 2, PSA 67.17, QED 0.78
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DIOULYMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl
InChIKey: DYCCNLACBOLAHY-DIOULYMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.81, ALogP 2.24, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccc(F)cc1F
InChIKey: NLWHSSMEBZJNML-DIOULYMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(Cl)cc1F
InChIKey: XIVCZWBCPGNTEN-WKFLNTIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.79, ALogP 2.51, HBA 4, HBD 2, PSA 67.17, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1Cl
InChIKey: FUFTZOFPITXZJS-DIOULYMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.8, ALogP 2.38, HBA 4, HBD 2, PSA 67.17, QED 0.88
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: UIVRLOMWONFDGF-WKFLNTIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.33, ALogP 2, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-HZUKXOBISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-PEYYIBSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-XFJVYGCCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-WPGHFRTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-PJODQICGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-SGIREYDYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89