lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: JDUBGYFRJFOXQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.92, ALogP 2.15, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): NC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LDSYQXFMCPTTQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 57793 nM (pChEMBL 4.239999771118164)
Descriptors: MW 442.95, ALogP 2.54, HBA 6, HBD 4, PSA 120.16, QED 0.45
Compound (SMILES): COCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: IDQNLUQAYNKBEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 9369 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.95, ALogP 2.8, HBA 6, HBD 3, PSA 109.16, QED 0.52
Compound (SMILES): NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
InChIKey: JDUBGYFRJFOXQC-KRWDZBQOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt-2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.92, ALogP 2.1, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 9092 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks assay
Measurement: IC50 = 6747 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): Oc1ccc(CN2CCN(c3ccccn3)CC2)c2cccnc12
InChIKey: UPUZGHCRYUIOSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.4, ALogP 2.66, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccc(O)c3ncccc23)C1
InChIKey: RMAPNTUODKDTAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.38, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Oc2cccc3cccnc23)cc1
InChIKey: UIXSQQKYZVQBMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.38, ALogP 3.02, HBA 5, HBD 1, PSA 85.36, QED 0.79
Compound (SMILES): CCC(=O)NC(c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: GCDIZYCSTSTQDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.39, ALogP 3.47, HBA 6, HBD 2, PSA 114.59, QED 0.5
Compound (SMILES): COc1ccc(C(NC(C)=O)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1OC
InChIKey: HHDLTWRHUPIVKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.39, ALogP 3.09, HBA 7, HBD 2, PSA 123.82, QED 0.48
Compound (SMILES): Nc1nc2c(ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1
InChIKey: VGXYLSOVNUSSKA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal hexahistidine-tagged HGPRT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.25, ALogP -1.38, HBA 9, HBD 6, PSA 223.11, QED 0.24
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O
InChIKey: UAIJWVVEDWVBMI-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal hexahistidine-tagged HGPRT
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 412.23, ALogP -0.96, HBA 8, HBD 5, PSA 197.09, QED 0.3
Compound (SMILES): Nc1nc2c(ncn2CC(COCCP(=O)(O)O)OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: KFMQQVHVLQIQPE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal hexahistidine-tagged HGPRT
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.27, ALogP -1.54, HBA 9, HBD 6, PSA 223.11, QED 0.17
Compound (SMILES): Nc1nc2c(ncn2C(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1
InChIKey: HGFVDMDQWOKBNA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal hexahistidine-tagged HGPRT
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 413.22, ALogP -1.45, HBA 9, HBD 6, PSA 223.11, QED 0.26
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)cnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GKGBDBXWELHGSU-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 958.59, ALogP 7.44, HBA 14, HBD 3, PSA 192.12, QED 0.04
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)nn(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: RODPIIHYBNJXRE-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 895.51, ALogP 8.67, HBA 12, HBD 3, PSA 166.18, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)nn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UWALYTJAFBTTMI-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 895.51, ALogP 8.67, HBA 12, HBD 3, PSA 166.18, QED 0.05
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1C(=O)O
InChIKey: OPEPDFMUMXXVGW-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 895.5, ALogP 9.83, HBA 11, HBD 3, PSA 161.5, QED 0.05
Compound (SMILES): CCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: XGCXOERULQVQAD-LDLOPFEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 936.6, ALogP 10.45, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: UOVYXHFKBWJZCF-RRHRGVEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 950.63, ALogP 10.84, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CCn1c(C)c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: FZCVTMMRUZXMLA-LDLOPFEMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 999.68, ALogP 9.05, HBA 13, HBD 3, PSA 179.23, QED 0.04
Compound (SMILES): Cc1c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: GISBATIMZJHKJK-RRHRGVEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1013.71
Compound (SMILES): Cc1c(C(=O)N2CC(C)(O)C2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: XUESFBCOLDLXLJ-RRHRGVEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 977.65, ALogP 9.09, HBA 12, HBD 3, PSA 156.53, QED 0.05
Compound (SMILES): Cc1c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: WNAFDLPVISQQAP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 985.65, ALogP 8.57, HBA 13, HBD 3, PSA 179.23, QED 0.04
Compound (SMILES): Cc1c(Cl)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: ZQFLNTWBVSEVBW-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 898.98, ALogP 10.53, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): Cc1c(C(F)(F)F)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: WETTTXSPVHKKQH-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 932.53, ALogP 10.9, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): Cc1c(C#N)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: BDIWLEVKCPBWKA-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 889.55, ALogP 9.75, HBA 11, HBD 2, PSA 139.78, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C(F)(F)F)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UWYKNCZOODZGDE-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 962.52, ALogP 10.29, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(Cl)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HUYKYYSAKGTVLJ-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 928.96, ALogP 9.92, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: LSMKKPIZHISRAC-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 837.47, ALogP 8.75, HBA 11, HBD 2, PSA 128.88, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5ccnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DSMFDLUIJPJYMN-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 837.47, ALogP 8.75, HBA 11, HBD 2, PSA 128.88, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnn(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AAECPRMIYCDXKI-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 851.5, ALogP 8.97, HBA 11, HBD 2, PSA 128.88, QED 0.06
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(Sc3ccc(Cl)cc3)c2c1
InChIKey: RIXCNFDQJIUAHU-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1cccc2c(Sc3ccc(Cl)cc3)c(C(=O)O)[nH]c12
InChIKey: PYLYPMNUKKVVIT-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1cccc2[nH]c(C(=O)O)c(Sc3ccc(Cl)cc3)c12
InChIKey: KCAZHZNRZBHQFC-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
InChIKey: WACJFKOYGMVMHE-UFGQHTETSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 316.27, ALogP -1.75, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNc1ccc(-c2ccccc2)cc1
InChIKey: HQQZEAXFEDVGCI-YSIASYRMSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 3.32, HBA 5, HBD 3, PSA 136.42, QED 0.37
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNOCc1ccccc1
InChIKey: FEDPBVVZLGXDDU-AEGPPILISA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate measured for every 30 seconds for 60 mins by fluorescence assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.36, ALogP 1.26, HBA 6, HBD 3, PSA 145.65, QED 0.21
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CN(Cc1ccccc1)OCc1ccccc1
InChIKey: PTUHENSTGFMAIT-ILWGZMRPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 451.48, ALogP 3.17, HBA 6, HBD 2, PSA 136.86, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1
InChIKey: FWZSENUFOYMLNV-FPMFFAJLSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate measured for every 30 seconds for 60 mins by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.35, ALogP 1.15, HBA 6, HBD 4, PSA 148.45, QED 0.25
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)cc1C1CC1
InChIKey: AMALAYFPHNXJSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7100.68 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.43, ALogP 4.7, HBA 5, HBD 1, PSA 92.08, QED 0.62
Compound (SMILES): Cn1ccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)n1
InChIKey: HIVFYCNNPYXGPG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7299.62 nM (pChEMBL 5.139999866485596)
Descriptors: MW 482.92, ALogP 5.07, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): CN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1
InChIKey: SLKIBDHEKKQXIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7299.62 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.54, ALogP 4.49, HBA 6, HBD 1, PSA 95.32, QED 0.57
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1
InChIKey: VLZISEKSOZZEEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7479.97 nM (pChEMBL 5.130000114440918)
Descriptors: MW 509.49, ALogP 4.24, HBA 7, HBD 3, PSA 140.06, QED 0.34
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1-n1cccn1
InChIKey: HJVXBSYPPCRPOS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.47, ALogP 3.88, HBA 8, HBD 1, PSA 119.13, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(-c2cocn2)cc1
InChIKey: KFWZJOCJLIQISV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.42, ALogP 4.34, HBA 7, HBD 1, PSA 118.11, QED 0.48
Compound (SMILES): N#Cc1cc(Oc2ccccc2-c2ccccc2)ccc1S(=O)(=O)Nc1ncns1
InChIKey: OIRDKGSIGYBVHL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3059.85 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): Cn1ccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)c(Cl)c2)n1
InChIKey: GWHGZEUEUXGAPT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3080.35 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2ccccn2)c1
InChIKey: CALVMYLMWGOKKE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3100.27 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)cc2F)cc1F
InChIKey: QMSZMSAPROOENE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3100.27 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.88, ALogP 5.15, HBA 6, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccnc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: QZQKWVNEEVAMCF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3110.28 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.47, ALogP 5.63, HBA 6, HBD 1, PSA 104.97, QED 0.37
Compound (SMILES): Cc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)sn1
InChIKey: USCGEGQKPRBTRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3110.28 nM (pChEMBL 5.510000228881836)
Descriptors: MW 447.54, ALogP 5.31, HBA 7, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccnc1-c1ccccc1
InChIKey: VJOTYMNXCJKHAJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3139.79 nM (pChEMBL 5.5)
Descriptors: MW 435.49, ALogP 4.06, HBA 8, HBD 1, PSA 117.86, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccn(Cc3ccc(Cl)cc3)n2)c(C(F)(F)F)c1
InChIKey: ABQFYXJUYWLWKC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3139.79 nM (pChEMBL 5.5)
Descriptors: MW 515.93, ALogP 5.05, HBA 8, HBD 1, PSA 99, QED 0.37
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1
InChIKey: COHJDHITLPHCOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3170.3 nM (pChEMBL 5.5)
Descriptors: MW 447.54, ALogP 5.58, HBA 6, HBD 1, PSA 92.08, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccc(C(=O)O)cc1
InChIKey: IBZLGTBZZKBRPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3299.89 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.96, ALogP 5.02, HBA 8, HBD 2, PSA 142.27, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cccs2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: HFVNRUVVLXWFKK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3299.89 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.53, ALogP 5.88, HBA 5, HBD 1, PSA 79.19, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cccn2)cc1
InChIKey: VEUKQJVKKWVOQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3299.89 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.48, ALogP 3.79, HBA 8, HBD 1, PSA 109.9, QED 0.51
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: XALPLXUWRUXNHL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3299.89 nM (pChEMBL 5.480000019073486)
Descriptors: MW 505.5, ALogP 5.03, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIKey: AJPKBWXZGKRMCC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3299.89 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.5, ALogP 5.69, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): COc1cc(C)ccc1Oc1cccc(F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: XZSSZHOMQCRDCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3339.64 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.54, ALogP 5.25, HBA 9, HBD 1, PSA 123.43, QED 0.34
Compound (SMILES): Cc1cccc(-c2cccc(OC(C)C)c2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: RFOIJVIZAZXOTQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3379.87 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.61, ALogP 5.77, HBA 8, HBD 1, PSA 114.2, QED 0.32
Compound (SMILES): Cc1cn(C)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: DOSCZGACTVBNQB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3400.17 nM (pChEMBL 5.46999979019165)
Descriptors: MW 451.53, ALogP 4.32, HBA 8, HBD 1, PSA 109.9, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIKey: JBVSUEHPEXEDQY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3400.17 nM (pChEMBL 5.46999979019165)
Descriptors: MW 491.48, ALogP 4.81, HBA 8, HBD 1, PSA 109.9, QED 0.41
Compound (SMILES): Cc1ccnc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1
InChIKey: VHRJRZFNWVJDQM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3400.17 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.53, ALogP 4.98, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Br)s2)ccc1Oc1c(Br)cc(Br)cc1-c1ccccc1
InChIKey: HSCQHERRCSGHRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3400.17 nM (pChEMBL 5.46999979019165)
Descriptors: MW 670.2, ALogP 7.56, HBA 6, HBD 1, PSA 92.08, QED 0.23
Compound (SMILES): Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(C#N)c1
InChIKey: QSAVYJLSTHLXBW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3400.17 nM (pChEMBL 5.46999979019165)
Descriptors: MW 480.51, ALogP 4.02, HBA 9, HBD 1, PSA 133.69, QED 0.44
Compound (SMILES): CC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N
InChIKey: SCJXYMJTJWWUNG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3410.36 nM (pChEMBL 5.46999979019165)
Descriptors: MW 534.45, ALogP 6.22, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): Cn1cc(-c2ccccc2)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n1
InChIKey: LLRRFBPMDQYEOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3489.8 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.49, ALogP 4.28, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(N(C)C)ncc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: PUSPHCJSPOODBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3500.26 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.57, ALogP 3.83, HBA 10, HBD 1, PSA 133.99, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1cc(F)cc(F)c1
InChIKey: FPKUUSXNQKRIJF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3539.97 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.48, ALogP 4.95, HBA 7, HBD 1, PSA 104.97, QED 0.43
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3cnsn3)cc2C#N)cc1
InChIKey: WNRSRMXNYYGSSO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3599.98 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.52, ALogP 4.91, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3cc(C(F)(F)F)n[nH]3)cc2)c(F)c1
InChIKey: INKKPCOKAACWOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3760.11 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.46, ALogP 5.28, HBA 6, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1Oc1ccccc1
InChIKey: RUQWDRCZRHUCLX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3769.64 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.96, ALogP 6.05, HBA 7, HBD 1, PSA 101.31, QED 0.34
Compound (SMILES): CSc1nc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)ns1
InChIKey: YMPWVWKEPIMWBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3800.14 nM (pChEMBL 5.420000076293945)
Descriptors: MW 519.03, ALogP 4.78, HBA 10, HBD 1, PSA 122.79, QED 0.35
Compound (SMILES): CCn1nc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)cc1C1CC1
InChIKey: OLVQEYFQYIOIGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 491.6, ALogP 5.37, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): Cn1nncc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: NLBWWDKQTSLTKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Oc2ccccc2)nc1
InChIKey: RATGIUBRGSTHAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.5, ALogP 4.8, HBA 8, HBD 1, PSA 114.2, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cn2cccn2)cc1F
InChIKey: JKZAFIZDANXLMW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.5, ALogP 3.99, HBA 8, HBD 1, PSA 109.9, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1cc(C(F)(F)F)nn1Cc1ccccc1
InChIKey: DFOSGRGLHFENIB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2619.99 nM (pChEMBL 5.579999923706055)
Descriptors: MW 539.95, ALogP 5.52, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): Cc1cn(Cc2ccccc2)nc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: HHELZPTVPHEAJA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2660.11 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.52, ALogP 3.56, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cncs2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: LWVVWZPHFBYSPB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2669.93 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.51, ALogP 5.27, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C(N)=O
InChIKey: MKSFONOYLJHPQX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2700.23 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.52, ALogP 3.53, HBA 7, HBD 3, PSA 140.06, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1OCc1ccccc1
InChIKey: JDLWIABQPBSPGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2700.23 nM (pChEMBL 5.570000171661377)
Descriptors: MW 497.99, ALogP 5.84, HBA 7, HBD 1, PSA 101.31, QED 0.33
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)cc1
InChIKey: NDHPZTBGUWFILL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2700.23 nM (pChEMBL 5.570000171661377)
Descriptors: MW 519.53, ALogP 5.51, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): COc1cc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(F)c2)n(C)n1
InChIKey: UIZQDCINUWIEMV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2700.23 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.51, ALogP 4.28, HBA 8, HBD 1, PSA 95.34, QED 0.44
Compound (SMILES): Cc1cn(C(F)F)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: FRFCJRSVRGYWBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2700.23 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.51, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3F)cc2)n1
InChIKey: DGSMRTLODGMPOA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2779.71 nM (pChEMBL 5.559999942779541)
Descriptors: MW 444.51, ALogP 4.68, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(CC2CC2)cc1
InChIKey: YZDILRGUICWPFW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2789.97 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.5, ALogP 3.96, HBA 7, HBD 1, PSA 104.97, QED 0.63
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(-c2ccc(Cl)cc2)nn1CC(F)(F)F
InChIKey: AJNKFTROQHHSJA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2800.27 nM (pChEMBL 5.550000190734863)
Descriptors: MW 539.95, ALogP 5.69, HBA 8, HBD 1, PSA 109.9, QED 0.32
Compound (SMILES): Cn1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)cn1
InChIKey: IECKMSLNVWLNBC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2800.27 nM (pChEMBL 5.550000190734863)
Descriptors: MW 532.47, ALogP 5.31, HBA 8, HBD 1, PSA 95.34, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ccccc2)nc1
InChIKey: ABUBIEKXONXCII-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2800.27 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cnn(C(F)F)c1
InChIKey: XOSRQGNGOCJJMT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2900.01 nM (pChEMBL 5.539999961853027)
Descriptors: MW 507.93, ALogP 5.52, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2c[nH]nn2)cc1F
InChIKey: VTBUAIQJTHGQKP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2900.01 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): COCc1cccc(-c2cc(Oc3ccc(S(=O)(=O)Nc4ncc(F)s4)cc3C#N)ccc2Cl)c1
InChIKey: BNUFUFJBHRSADO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2900.01 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530, ALogP 6.21, HBA 7, HBD 1, PSA 101.31, QED 0.29
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1
InChIKey: AHWODXQBTYOEDQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2900.01 nM (pChEMBL 5.539999961853027)
Descriptors: MW 506.49, ALogP 4.42, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: HUUOAIXYKFXYMH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2949.85 nM (pChEMBL 5.53000020980835)
Descriptors: MW 426.49, ALogP 5.54, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2nn(C)cc2C)c1
InChIKey: JBNNTPJQPLMVBO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2979.89 nM (pChEMBL 5.53000020980835)
Descriptors: MW 466.55, ALogP 4.02, HBA 9, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1C1CCCCO1
InChIKey: CJRJOAVYYWQHJI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 2999.85 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.5, ALogP 4.93, HBA 6, HBD 1, PSA 101.31, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: SIEMFXMJGAMFQR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 380.45, ALogP 1.96, HBA 5, HBD 2, PSA 114.77, QED 0.84
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): N#C[C@@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-MEDUHNTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 in C57BL/6 mouse whole blood assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12
InChIKey: NFTVSOUVOHMGDQ-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 272.35, ALogP 2.61, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CC1
InChIKey: MGBQLTSHRNLWDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 270.34, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12
InChIKey: HJUGTIXMQHUMKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 224.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 244.3, ALogP 1.97, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CC[C@H](C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12
InChIKey: VAZJXEJUMZTDQP-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 258.32, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.88