lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccc(OC)cc2-n2c(C)nnc21
InChIKey: WSWDKZBBVIPAKP-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.9, ALogP 3.66, HBA 6, HBD 1, PSA 81.4, QED 0.68
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccc(CCO)cc1
InChIKey: BENNDTBUIUJRDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.31, ALogP 2.37, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(CCO)cc2)cc1
InChIKey: YNCFJJJQCGMSHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.44, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(CCO)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDBFBIVPSWDNPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.94, ALogP 4.98, HBA 6, HBD 1, PSA 77.76, QED 0.3
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C)cc2O3)cc2cn[nH]c12
InChIKey: BJZMFTSPJYEZEP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.42, ALogP 2.25, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C)c(C)c2O3)cc2cn[nH]c12
InChIKey: NXXFTQFAVPYTDI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.45, ALogP 2.55, HBA 6, HBD 1, PSA 93.11, QED 0.69
Compound (SMILES): CCn1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: XPGVAVCVJAYJMZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.45, ALogP 2.73, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)CC2=O
InChIKey: UWOFUCMPIIKAGB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.47, ALogP 3.04, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCCn1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: FVQOKNXBNGHIDY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.47, ALogP 3.12, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)C)cc2O3)cc2cn[nH]c12
InChIKey: WCJWGSBVCYSPFE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.47, ALogP 3.29, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(Cc4ccccc4)cc2O3)cc2cn[nH]c12
InChIKey: FNCHSRSKTFCUSA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.52, ALogP 3.76, HBA 6, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCC4)cc2O3)cc2cn[nH]c12
InChIKey: MVDOAPQGAKQCRV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.49, ALogP 3.43, HBA 6, HBD 1, PSA 93.11, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCCC4)cc2O3)cc2cn[nH]c12
InChIKey: ZOLCPEGDHARGIQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.51, ALogP 3.82, HBA 6, HBD 1, PSA 93.11, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCCCC4)cc2O3)cc2cn[nH]c12
InChIKey: OEPZWQUTZOVFMP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.54, ALogP 4.21, HBA 6, HBD 1, PSA 93.11, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc2cn[nH]c12
InChIKey: MHIPWILNUUYQRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.5, ALogP 3.46, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3ccc4[nH]nc(C)c4c3)CC1)CC2=O
InChIKey: SUSSHSBWQXVMAT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.47, ALogP 3.04, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)CC2=O
InChIKey: FBSACQQTGUOIKM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.5, ALogP 3.34, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): CCc1n[nH]c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(CC)c(C)c3O4)cc12
InChIKey: IIDJRAUQNNIMSO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.5, ALogP 3.29, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2cn[nH]c12
InChIKey: YZXXGBJLFVMSML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.5, ALogP 3.29, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2c(C)n[nH]c12
InChIKey: ONKPFLHZIZWSTR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 451.53, ALogP 3.44, HBA 7, HBD 1, PSA 102.34, QED 0.65
Compound (SMILES): CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2c(CC)n[nH]c12
InChIKey: KVIDGDZPLJQYIN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.55, ALogP 3.69, HBA 7, HBD 1, PSA 102.34, QED 0.62
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)CC2=O
InChIKey: PIJARKRHEJFSCX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 2.73, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]cc(C)c4c3)CC1)CC2=O
InChIKey: DXOPPMVNXZZJRP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 420.51, ALogP 3.95, HBA 5, HBD 1, PSA 80.22, QED 0.68
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4nc[nH]c4c3)CC1)CC2=O
InChIKey: NSPIOPANUTUTOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.47, ALogP 3.04, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4nc(C)[nH]c4c3)CC1)CC2=O
InChIKey: IBCRHLILVFYVJT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.5, ALogP 3.34, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)C)cc3O4)cc12
InChIKey: POQBAOOHSSEVOU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.5, ALogP 3.6, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C5CCOC5)c(C)c3O4)cc12
InChIKey: ILHUCAITHSMZFT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.54, ALogP 3.29, HBA 7, HBD 1, PSA 102.34, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc2[nH]cnc12
InChIKey: PKMRYIWYGLMGNW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 421.5, ALogP 3.46, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): Cc1nc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc2[nH]1
InChIKey: ZPQBARADSDTGBA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.53, ALogP 3.77, HBA 6, HBD 1, PSA 93.11, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)nc(NC2CCCCC2)[nH]1
InChIKey: WLKHCNMIVBLWRL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Binding affinity to CDC7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.35, ALogP 3.18, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=c1cc(-c2cccnc2)nc(NC2CCCCC2)[nH]1
InChIKey: VWZSKQQOBPFEAE-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): Nc1nccc(-c2cc(=O)[nH]c(NC3CCCCC3)n2)n1
InChIKey: LBOLNNQCHMYCBS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.34, ALogP 1.55, HBA 6, HBD 3, PSA 109.58, QED 0.79
Compound (SMILES): O=c1cc(-c2cn[nH]c2)nc(NC2CCCCC2)[nH]1
InChIKey: OXLGLPLOEDVSMI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 259.31, ALogP 1.9, HBA 4, HBD 3, PSA 86.46, QED 0.79
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)nc(NC2CCCCC2)[nH]1
InChIKey: FBMDWCPAOQHGQR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
InChIKey: GEPQNEVMDIEFEL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1nc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
InChIKey: KIKJFRFHYBSNPJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 310.36, ALogP 2.45, HBA 5, HBD 3, PSA 99.35, QED 0.69
Compound (SMILES): O=c1nc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)[nH]1
InChIKey: DKSZNXWJVSIVOV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)[nH]1
InChIKey: WMSZSMVPKDDRMY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): O=c1cc(NC2CCCCC2)cc(-c2c[nH]c3ncccc23)[nH]1
InChIKey: CNWANCPVTDLVLN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): Oc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)c1
InChIKey: ADECSWVEJCTSPO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 308.38, ALogP 4.08, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): CN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
InChIKey: PEKZPFKQOUSXOP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 323.4, ALogP 3.08, HBA 4, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)[nH]1
InChIKey: GPFUVRPYGUPQEN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 303.33, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
InChIKey: LBQYEFVUBRVLEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1
InChIKey: UXJHAZJZRAYWTH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 343.39, ALogP 1.41, HBA 6, HBD 2, PSA 96.13, QED 0.64
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCOCC2)[nH]1
InChIKey: FRDFKOJJHUCJPP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 297.32, ALogP 1.15, HBA 5, HBD 2, PSA 86.9, QED 0.74
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1
InChIKey: JRYZKNITVQQTFF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 311.35, ALogP 1.9, HBA 5, HBD 3, PSA 95.69, QED 0.69
Compound (SMILES): CN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QYXQYZTXEISTSA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 324.39, ALogP 1.82, HBA 5, HBD 3, PSA 89.7, QED 0.68
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(-c2ccccc2)[nH]1
InChIKey: JFHNNMSJFADNFU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCC(O)CC2)[nH]1
InChIKey: RADFZEITDDLVOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 311.35, ALogP 1.27, HBA 5, HBD 3, PSA 97.9, QED 0.66
Compound (SMILES): COC1CCN(c2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QHAATMMXBJGPGW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 325.37, ALogP 1.93, HBA 5, HBD 2, PSA 86.9, QED 0.77
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC(c2ccccc2)c2ccccc2)[nH]1
InChIKey: PYFRXHHNFQUUFS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.45, ALogP 4.51, HBA 4, HBD 3, PSA 86.46, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)NO
InChIKey: DLMFHCAVVCMQKD-BQYQJAHWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 388.45, ALogP 1.11, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1
InChIKey: ZGAUTSMGIROLQJ-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIKey: KMNCOBUKHIXZSN-CXUHLZMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.37, ALogP 1.93, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(CN3CCOCC3)cs2)s1
InChIKey: ZFIBLEGGEPZAOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.61, HBA 7, HBD 0, PSA 68.5, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1O
InChIKey: VBVMOMGAPOAISS-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 355.76, ALogP 2.27, HBA 6, HBD 2, PSA 121.9, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(S(=O)(=O)O)c2)cc1
InChIKey: XNPJSJUFYCECCL-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 1.26, HBA 6, HBD 3, PSA 133.13, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2OC)ccc1O
InChIKey: PGJWMLRUKAONSY-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.17, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)cc1
InChIKey: AKNZPQJWRNKNMU-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.34, ALogP 1.62, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3O)n2)o1
InChIKey: GRVPASUGNHSZII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.3, ALogP 3.76, HBA 7, HBD 2, PSA 101.43, QED 0.43
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1c(O)ccc2ccccc12
InChIKey: NWSGWHIJSBTUSJ-GZTJUZNOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.77, ALogP 4.54, HBA 4, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/NC(=S)Nc1ccc(F)cc1
InChIKey: RVJWSHJBQITQSW-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.78, ALogP 3.51, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)ccc2O)cc1
InChIKey: BDJLZLNOWIAPEM-CXUHLZMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.79, ALogP 2.67, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: GMUKFIPFWBIPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 358.38, ALogP 0.85, HBA 5, HBD 3, PSA 121.02, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(O)c(OC)c2)cc1OC
InChIKey: NDXJKZMDIVZLNG-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 2.57, HBA 6, HBD 2, PSA 89.38, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: FPBPDPBMNFXAFD-NTUHNPAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.32, ALogP -0.62, HBA 6, HBD 3, PSA 133.48, QED 0.5
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1c(O)cc(C)oc1=O
InChIKey: GEMMRLPMIPRTSU-LFIBNONCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 1.66, HBA 6, HBD 2, PSA 108.97, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1
InChIKey: NHZHYDLQNOGEEA-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 0.94, HBA 4, HBD 1, PSA 85.47, QED 0.39
Compound (SMILES): CC1=CC(=O)/C(=C/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)O1
InChIKey: NBWZNCYAORGNBO-GHXNOFRVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 357.35, ALogP 3.04, HBA 8, HBD 1, PSA 111.43, QED 0.29
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccco1
InChIKey: NEERWEXPCFLRSM-KPKJPENVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.09, HBA 6, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CCCCC(=O)N/N=C/c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: WJOOREFEPFFAMB-RIYZIHGNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.72, ALogP 2.89, HBA 4, HBD 1, PSA 84.6, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: AUOZWNLTMHLRTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.65, ALogP 4.66, HBA 4, HBD 1, PSA 89.31, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)cc1
InChIKey: WAYNVXJVCNYXMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.24, ALogP 2.94, HBA 4, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): CCCCCCCC(O)(C(N)=O)c1cccc(Cl)c1
InChIKey: YAKWOONSXDDYMF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human voltage-gated sodium channel 1.5 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 283.8, ALogP 3.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): COc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: YRLOKJUHNQLESD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.73, ALogP 2.84, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: HDNFEZSIQRFFIC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.75, ALogP 3.23, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: NQZBRDYJJKNNBC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 303.75, ALogP 3.23, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: SNTNVQYCKZKZOP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 337.31, ALogP 3.59, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: FEEUAXZFJAJZMA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.36, ALogP 5.23, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): O=C1c2ccc(Cl)cc2-c2nccc3cccc1c23
InChIKey: WCPSATPCTGEOOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.7, ALogP 4.1, HBA 2, HBD 0, PSA 29.96, QED 0.48
Compound (SMILES): CN(C)CCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: VIWITDOAELVDJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.39, ALogP 3.42, HBA 4, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CN(C)CCCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: TWUSFVAUFFQXIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.42, ALogP 3.81, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: LMQYQUSRKVTVDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.45, ALogP 4.2, HBA 4, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: XNETYORDRXPMRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.47, ALogP 4.59, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): O=C1c2ccc(NCCN3CCOCC3)cc2-c2nccc3cccc1c23
InChIKey: TXVNKMVOZYSYBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 359.43, ALogP 3.19, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1c2ccc(NCCCN3CCOCC3)cc2-c2nccc3cccc1c23
InChIKey: INKMUDWQXKENFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.46, ALogP 3.58, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C1c2ccc(NCCO)cc2-c2nccc3cccc1c23
InChIKey: RTMFWOSACWVCPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 2.85, HBA 4, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): O=C1c2ccc(NCCCO)cc2-c2nccc3cccc1c23
InChIKey: NTMYINMRVGBDLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C1c2ccc(NCCN3CCCC3)cc2-c2nccc3cccc1c23
InChIKey: JRWKFHNYNRFFOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 343.43, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): O=C1c2ccc(NCCCN3CCCC3)cc2-c2nccc3cccc1c23
InChIKey: AROJOJHHBFSORT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.46, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C1c2ccc(NCCN3CCCCC3)cc2-c2nccc3cccc1c23
InChIKey: WWEVQCRCBCKZQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.46, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): O=C1c2ccc(NCCCN3CCCCC3)cc2-c2nccc3cccc1c23
InChIKey: CSINCOBQFMDGAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 371.48, ALogP 4.73, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): c1cn2c(-c3cn[nH]c3)cnc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: LRTDHGYWAOVTQF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.41, ALogP 2.7, HBA 7, HBD 2, PSA 83.37, QED 0.58
Compound (SMILES): c1cn2c(-c3c[nH]nn3)cnc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: JEUKQRZPCHKUAZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 2.09, HBA 8, HBD 2, PSA 96.26, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc1
InChIKey: LNHQAMAJAAXSDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 97.78, QED 0.52