lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IQDOWBPNGLJQTA-UJKKYYSESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1068.25
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): O=c1[nH]nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIKey: WCKSPUOMUKLNAH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.22, ALogP 2.59, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): Cc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)no1
InChIKey: MGKQMRGQRNCSMN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): Cc1coc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: WKKLMCJUZVSRLP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.32, ALogP 3.41, HBA 7, HBD 0, PSA 74.56, QED 0.53
Compound (SMILES): Cc1cc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)on1
InChIKey: GVLLPSKBAGVQRD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.32, ALogP 3.41, HBA 7, HBD 0, PSA 74.56, QED 0.53
Compound (SMILES): CCc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: SOPXTTHIOLOJNS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.34, ALogP 3.06, HBA 8, HBD 0, PSA 87.45, QED 0.51
Compound (SMILES): O=c1n(Cc2nc(-c3c(Cl)cccc3Cl)no2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIKey: FDRCWVQKOJFPSP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 522.27, ALogP 5.47, HBA 8, HBD 0, PSA 87.45, QED 0.3
Compound (SMILES): Cn1cnc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: PKMGMZYOIJAWBK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.33, ALogP 2.24, HBA 8, HBD 0, PSA 79.24, QED 0.53
Compound (SMILES): Cc1cnc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)o1
InChIKey: XODNHLRRHIVGBX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.32, ALogP 3.41, HBA 7, HBD 0, PSA 74.56, QED 0.53
Compound (SMILES): O=c1n(Cc2nc(C3CC3)co2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIKey: WSQMBQWQWAJCSH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions for 7 to 8 mins at holding potential -120 mV in presence of late sodium current activator tefluthrin/ATX2 measured immediately after third compound addition by PatchXpress method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.36, ALogP 3.98, HBA 7, HBD 0, PSA 74.56, QED 0.49
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)O)c2)NC(=O)N1
InChIKey: SJWYJDDFSFWNTR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.38, ALogP 2.67, HBA 4, HBD 5, PSA 136.21, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: GDCBQWYGIXMEOS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.42, ALogP 2.33, HBA 4, HBD 5, PSA 128.01, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccc3)c2)NC(=O)N1
InChIKey: JNVSJVSIHCPPTE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.52, ALogP 3.9, HBA 4, HBD 5, PSA 128.01, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cccc(F)c3)c2)NC(=O)N1
InChIKey: BXTYCBBDHNQJNG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.51, ALogP 4.04, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(F)cccc3F)c2)NC(=O)N1
InChIKey: YJQKIQOVJOGHMP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.5, ALogP 4.18, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ASPDMKGCEMLVBM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: YGBYNGMZCPBWAZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.22, ALogP 4.43, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): Fc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: JRFSHEFJMJFXNE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 7915 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.21, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): FC(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: LNJRDFHCHGQUJZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.23, ALogP 4.02, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): FC(F)(F)COc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: VBGPPFADVWRQPN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.25, ALogP 4.36, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: KSNARODGSPJGFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FTDGEIWSYPMDEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 319.33, ALogP 4.71, HBA 3, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): C[Si](C)(C)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: ACRMMCGSOUYBCS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.41
Compound (SMILES): FC(F)(F)c1nnc2ccc(-c3ccc(S(F)(F)(F)(F)F)cc3)cn12
InChIKey: OKOGSMXJOCMRCG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.27, ALogP 6.07, HBA 3, HBD 0, PSA 30.19, QED 0.5
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2c1
InChIKey: DXDBYFBPUJZHDW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.25, ALogP 4.62, HBA 4, HBD 0, PSA 39.42, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc3nnc(C(F)(F)F)n3c2)ccc1OC(F)(F)F
InChIKey: DMZBMJWTESKAEY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.25, ALogP 4.62, HBA 4, HBD 0, PSA 39.42, QED 0.63
Compound (SMILES): COc1cc2nnc(C(F)(F)F)n2cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: YJBZPBPCVQAIFA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 377.24, ALogP 4.32, HBA 5, HBD 0, PSA 48.65, QED 0.64
Compound (SMILES): CN(C)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIKey: GIMWDFPGQNEHNI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 7541 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.29, ALogP 3.36, HBA 5, HBD 0, PSA 42.66, QED 0.74
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nncn3c2)cc1
InChIKey: WZVPHJFWDKUPJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 8935 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): FC(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIKey: OZZHJNXIYBSROR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.23, ALogP 4.23, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3ncnn3c2)cc1
InChIKey: WPGPHZLRUDISOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIKey: PHUZESTUSFSONE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.21, ALogP 3.71, HBA 5, HBD 0, PSA 52.31, QED 0.66
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1
InChIKey: CVHMYXJRQRRLRW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: CYP1A2 Inhibition Assay: CYP1A2 Inhibition in Human Liver Microsomes. Pooled human liver microsomes were incubated with individual CYP, CYP1A2, isozyme-specific marker substrate (Phenacetin) in the presence of test compound at various concentrations (0.05, 0.15, 0.5, 1.5, 5, 15, 50 uM). The specific marker metabolites are measured with LC/MS/MS. The remaining enzymatic activities and inhibitory potency IC50 are determined. Procedure: Microsomes are removed out of the −80° C. freezer to thaw on ice and 20 μL of the substrates solution added to the corresponding wells. Then 20 μL PB was added to blank wells and 2 μL of the test compounds and positive control working solution added to the corresponding wells. 2 μL of solvent was added to No Inhibitor wells and Blank wells. Then 158 μL of the HLM working solution was added to all wells of the incubation plate. The plate was pre-warmed for about 10 min using a 37° C. water bath. Then 20 μL of the NADPH cofactor solution was added to all incubation wells, mixed and incubated for 10 minutes at 37° C. water bath. The reaction is terminated by adding 400 μL cold stop solution (200 ng/mL Tolbutamide and 200 ng/mL Labetalol in ACN). The samples were centrifuged at 4000 rpm for 20 minutes to precipitate protein. Finally 200 μL of the supernatant was transferred to 100 μL HPLC water, shaken for 10 min and analyzed by LC/MS/MS.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 348.21, ALogP 3.71, HBA 5, HBD 0, PSA 52.31, QED 0.66
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3cnc(C(F)(F)F)n3c2)cc1
InChIKey: VXUJOFHIKATQFY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 346.23, ALogP 4.92, HBA 3, HBD 0, PSA 26.53, QED 0.62
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIKey: FPWMCCRNEFWPIF-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.56, ALogP 4.04, HBA 7, HBD 2, PSA 126.69, QED 0.46
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: DUCKEJCSLWSLPH-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.99, ALogP 4.83, HBA 6, HBD 2, PSA 102.9, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIKey: ANDPRRPLKHWEBW-ZWKOTPCHSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.58, ALogP 4.48, HBA 6, HBD 2, PSA 102.9, QED 0.46
Compound (SMILES): CN(C(=O)c1ccc(Br)s1)[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(C(N)=O)ccc32)C1
InChIKey: ZWBFKMCZJAWJPY-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.47, ALogP 5.28, HBA 6, HBD 1, PSA 94.11, QED 0.37
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc(Br)s2)C1
InChIKey: SFFGXWBFIOHJDJ-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 560.5, ALogP 4.48, HBA 7, HBD 2, PSA 119.97, QED 0.36
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2cnc(Br)s2)C1
InChIKey: BWCYVQCGLYVWLO-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 539.46, ALogP 4.59, HBA 7, HBD 2, PSA 101.8, QED 0.39
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)n2C)C1
InChIKey: BHHKEFRQFWWDLQ-ZWKOTPCHSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.45, ALogP 4.47, HBA 6, HBD 2, PSA 93.84, QED 0.39
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2cc(Br)c[nH]2)C1
InChIKey: JCVJFLXUXXEFKR-ZWKOTPCHSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.42, ALogP 4.46, HBA 5, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2cc(Cl)no2)C1
InChIKey: QVYLKYZECPHIHD-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.94, ALogP 4.01, HBA 7, HBD 2, PSA 114.94, QED 0.45
Compound (SMILES): O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3ccccc32)C1)c1ccc(Br)s1
InChIKey: MJUMASFJXQELKO-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.42, ALogP 5.84, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: WUPHOHPNXRQNAO-ZWKOTPCHSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 552.5, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: GPUHVRHCIWCNTH-RBUKOAKNSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.51, ALogP 5.73, HBA 6, HBD 2, PSA 88.91, QED 0.31
Compound (SMILES): CC(C)NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: XOBZMTKPEJHGIV-RBUKOAKNSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 566.52, ALogP 5.97, HBA 6, HBD 2, PSA 88.91, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1
InChIKey: IZSJBHQHSUTYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 415.48, ALogP 3.73, HBA 5, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: HIMCDCBIIUKINL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 429.51, ALogP 4.04, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: YVDQCMBKHJXCJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 445.5, ALogP 3.74, HBA 6, HBD 2, PSA 115.89, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DRGYSZXRUDJHLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 433.47, ALogP 3.87, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2nnc3nncn3n2)CC1
InChIKey: RFWRNTLQWVUNSN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using TK substrate-biotin as substrate preincubated with compound followed by substrate addition for 40 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.37, ALogP 0.14, HBA 8, HBD 0, PSA 92.41, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4nnc(-c5ccccc5)nn34)ccnc2c1
InChIKey: KNRJZFHLLFYPII-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu-Tyr) substrate incubated for 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.39, ALogP 2.72, HBA 9, HBD 0, PSA 100.21, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: WWSYZDOYYGJBPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for 1 hr by Z-Lyte assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.48, ALogP 2.92, HBA 7, HBD 1, PSA 101.65, QED 0.47
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(OCC)cc2)CC1
InChIKey: ACJQBXFELOSPGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for 1 hr by Z-Lyte assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.44, ALogP 1.52, HBA 7, HBD 1, PSA 101.65, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: KSUDUUBCXJUFRL-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.51, ALogP 3.31, HBA 8, HBD 1, PSA 108.27, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: UVBPYXAIIWIQBK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for 1 hr by Z-Lyte assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.51, ALogP 3.67, HBA 7, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(OCC)cc2)C1
InChIKey: RUANQTGPHBONMY-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for 1 hr by Z-Lyte assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.46, ALogP 2.28, HBA 7, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC(Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: VQWWGACGJBGLJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for 1 hr by Z-Lyte assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.51, ALogP 3.67, HBA 7, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): Cc1cccnc1-c1ccc2nc(N)c(C[C@H](C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: ZVOWIRUWKAUSAB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.56, ALogP 4.92, HBA 4, HBD 2, PSA 80.9, QED 0.61
Compound (SMILES): NC1=NC2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1ccc(C3=CCCOC3)cc12
InChIKey: ATJYSDBHTACSOH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 488.93, ALogP 4.49, HBA 7, HBD 2, PSA 108.06, QED 0.56
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
InChIKey: XKCSLMBNFSFIEK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.54, ALogP 5.28, HBA 3, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N
InChIKey: QLQWEADMFLXRFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 590.74, ALogP 6.81, HBA 4, HBD 3, PSA 97.11, QED 0.19
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3ncc(C(F)(F)F)n3c2)cc1
InChIKey: WIBWEQRTGVQDDM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.23, ALogP 4.92, HBA 3, HBD 0, PSA 26.53, QED 0.62
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nc(C(F)(F)F)cn3c2)cc1
InChIKey: FCGKHXGDDHEBGB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 346.23, ALogP 4.92, HBA 3, HBD 0, PSA 26.53, QED 0.62
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccn3nccc3n2)cc1
InChIKey: AJTLZXBEQAQOBC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): Cc1cnn2ccc(-c3ccc(OC(F)(F)F)cc3)nc12
InChIKey: KBVZVELFNIGUIP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 5052 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.25, ALogP 3.6, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccn3ncc(C(F)(F)F)c3n2)cc1
InChIKey: UHIZWTGIFVJXTR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccn3nccc3c2)cc1
InChIKey: FHOXJMONASWIJU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 278.23, ALogP 3.9, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccn3ncc(C(F)(F)F)c3c2)cc1
InChIKey: YOUNPEUJZBBMQQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.23, ALogP 4.92, HBA 3, HBD 0, PSA 26.53, QED 0.62
Compound (SMILES): CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: SJNRPMDUQLDCKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant Set7/9 (unknown origin) expressed in Escherichia coli BL21 (DE3) using biotinylated histone H3-derived peptide/SAM as substrate by alphaLISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.43, ALogP 5.09, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: LBDPNAHLORAAKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant Set7/9 (unknown origin) expressed in Escherichia coli BL21 (DE3) using biotinylated histone H3-derived peptide/SAM as substrate by alphaLISA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 357.54, ALogP 6.65, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): CC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: UDWGIXOMTFQKAU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant Set7/9 (unknown origin) expressed in Escherichia coli BL21 (DE3) using biotinylated histone H3-derived peptide/SAM as substrate by alphaLISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 4.61, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: XXSKJMYJASNWRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.92, ALogP 4.38, HBA 5, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: ABCWZPHDNAKJOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.37, ALogP 4.49, HBA 5, HBD 2, PSA 106.66, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: LYBBVPLEWYRNSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.43, ALogP 5.39, HBA 3, HBD 1, PSA 46.5, QED 0.47
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: SCOOEICZZQAXBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 33550 nM (pChEMBL 4.46999979019165)
Descriptors: MW 415.29, ALogP 5.85, HBA 3, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CC3CC(NC(=O)c4ccc(F)cc4)C3)ccc2nc1N
InChIKey: PSZHCLIOXMDYSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 590.74, ALogP 6.67, HBA 4, HBD 3, PSA 97.11, QED 0.2
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIKey: LXBIVXKQYPZTSX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 613.74, ALogP 7.16, HBA 5, HBD 3, PSA 110, QED 0.16
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIKey: RTOUKFMBOVMEOT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 617.77, ALogP 7.54, HBA 5, HBD 3, PSA 110, QED 0.14
Compound (SMILES): C[N+]1(CC2c3ccccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-]
InChIKey: HCSJCBZPTDNABI-UHFFFAOYSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.96, ALogP 4.38, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): C[N+]1(CC2c3ccc(O)cc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-]
InChIKey: KQADYTJKZFTEOI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 231.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.96, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): C[N+]1(CC2c3cc(F)ccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-]
InChIKey: CUTAPBRTPBHLBC-UHFFFAOYSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 441.95, ALogP 4.52, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: SHZHEPRQYIFIJE-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.65, ALogP 4.57, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: UQFKUMKUHZJVPQ-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.66, ALogP 3.97, HBA 6, HBD 3, PSA 112.24, QED 0.33
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FLQZBDLXWLNEHF-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.61, ALogP 4.26, HBA 7, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: UYWMTDXWPYQHFD-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 490.57, ALogP 2.78, HBA 8, HBD 3, PSA 139.71, QED 0.26
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: LKKXTQKFAXKMAS-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 461.59, ALogP 4.85, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2C)[nH]1
InChIKey: SUQMUMJIXZCQIX-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 23940 nM (pChEMBL 4.619999885559082)
Descriptors: MW 475.62, ALogP 5.16, HBA 5, HBD 3, PSA 99.77, QED 0.28
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3cccnc23)[nH]1
InChIKey: VTAYPGCDNCLINB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 462.58, ALogP 4.25, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]ccc3c2)[nH]1
InChIKey: MAPPDXDITVZTFB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.57, ALogP 4.18, HBA 5, HBD 4, PSA 115.56, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]ncc3c2)[nH]1
InChIKey: OSJWOCFXGRWZRK-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 451.56, ALogP 3.58, HBA 6, HBD 4, PSA 128.45, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]cnc3c2)[nH]1
InChIKey: GYMPSEVTELQXAJ-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 451.56, ALogP 3.58, HBA 6, HBD 4, PSA 128.45, QED 0.27