lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: GZSSFAYNTILHTH-MTOANQJASA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.68, ALogP 7.12, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(C#CCO)c(-c3ccccc3)oc2cc1O
InChIKey: RSHMBMATQNHXMT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 2.85, HBA 4, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: BGKWXWITXXDDOF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.26, ALogP 3.48, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: BEVZTTHCKAIJNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of PTPgamma (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.36, ALogP 5.92, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccccc3)c(-c3ccccc3)oc2cc1O
InChIKey: IFYDYBOAXSAUAD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.36, ALogP 4.9, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: JOUNAPPVGWHUHN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.35, ALogP 5.04, HBA 3, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O
InChIKey: HGVQYZBTBWAEFA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.81, ALogP 5.56, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: QRYRNLXHTNVLET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of PTPgamma (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: CMOKPKRDZUEWNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of PTPgamma (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.36, ALogP 5.8, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: WVNQJOXFTBTXOE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.46, ALogP 6.7, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: ZWEPXWAPQHFGJL-SREVYHEPSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.36, ALogP 5.95, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: LMUDZCADMSVBHA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.39, ALogP 4.91, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(F)cc3F)c(-c3ccccc3)oc2cc1O
InChIKey: XLDWFNORYRAUDE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DLNUPKDFXMWRFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human SKOV3 cells assessed as inhibition of Akt Ser473 phosphorylation at 1 to 1000 nM after 1 hr by immunoblot analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.72, ALogP 4.03, HBA 9, HBD 1, PSA 107.55, QED 0.32
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GQOOTLQXDJFPAN-ABAIWWIYSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 350.4, ALogP 0.99, HBA 6, HBD 3, PSA 118.72, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)O)c3)cc12
InChIKey: QKIYISZIRKNWOU-DIFFPNOSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.45, ALogP 1.05, HBA 6, HBD 4, PSA 138.17, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1
InChIKey: RDKBQXPBHLCILS-HWPZZCPQSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.42, ALogP 0.74, HBA 6, HBD 4, PSA 138.17, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: YAOLHMOKRGWWOB-HWPZZCPQSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 385.86, ALogP 1.86, HBA 6, HBD 4, PSA 127.15, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NNc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: PZOVNOFAIPCMJX-PSLIRLAXSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.84, ALogP 1.68, HBA 7, HBD 5, PSA 139.18, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](N)CNS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: ZKOOUVRRPYMZCG-MEBBXXQBSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.91, ALogP 1.52, HBA 7, HBD 4, PSA 144.22, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: YRJXJNIQTBBLIO-DIFFPNOSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 0.45, HBA 6, HBD 3, PSA 129.8, QED 0.66
Compound (SMILES): CC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: XIQXSKREZPNNJQ-LREFGLRZSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.45, ALogP 0.24, HBA 8, HBD 4, PSA 161.29, QED 0.52
Compound (SMILES): CC(C)[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: CKBTUCFDXHFPFY-YMPXZSTISA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.48, ALogP 0.49, HBA 8, HBD 4, PSA 161.29, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](O)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: NEMXHHQGWFPXMC-ISPAPPPSSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP -0.12, HBA 8, HBD 4, PSA 155.5, QED 0.54
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: HAJSIZYRDXXXND-LBPRGKRZSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Inhibition of human KAT3 using L-kynurenine as substrate measured after 24 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 300.31, ALogP 2.09, HBA 5, HBD 2, PSA 85.02, QED 0.85
Compound (SMILES): N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O
InChIKey: COBQSWIQOSRUIK-ZDUSSCGKSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Inhibition of human KAT3 using L-kynurenine as substrate measured after 24 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 270.29, ALogP 2.08, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: VTECSBXIMQZMQA-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.17, ALogP 3.12, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: TWSHBECDMINHSW-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 3.38, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2C1=O
InChIKey: VUVJAZSCCQYIRV-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.91, HBA 4, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2C1=O
InChIKey: AWGNGVXKXZCWQR-QUARYECHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.19, ALogP 3.23, HBA 5, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: LGYHLDXITMSNHT-XUGFXQJUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.28, ALogP 3.67, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: IIVPVTOQYLXHRU-BAXAEGEVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.32, ALogP 2.44, HBA 6, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CVIZQDCZKWMREN-WAVHTBQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: SIWSKGDPYXKTDC-GUMLQISDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: ATEYHEYPZOTXER-YIYUENNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: WMWBLSQJLJPGHW-YIYUENNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.29, ALogP 3.54, HBA 5, HBD 3, PSA 97.51, QED 0.38
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2/C1=N\O
InChIKey: INAFZNWRXIUZKP-AKVXPEQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.32, ALogP 2.85, HBA 7, HBD 4, PSA 128.18, QED 0.28
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CNDKXGAIIABMLH-HPBCLWJWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: XCLOGNCMEDGEDU-NSWVJOTCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.24, ALogP 3.23, HBA 6, HBD 2, PSA 91.23, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2\Nc3ccc(C(=O)O)cc3\C2=N/O)c2cccc(Br)c21
InChIKey: LAMQDGYKYXRPLW-WQGZHNTLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.22, ALogP 3.14, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: CGFBWRHFCQTLBZ-WAVHTBQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c(Br)cccc31)/C2=N/O
InChIKey: CLCQMFLKNIWLFX-GUMLQISDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c1cccc3C(F)(F)F)/C2=N/O
InChIKey: DFJOHBMOVLHZCW-YIYUENNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: GGOSCGOWOVGYLY-HQMCVCOQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: WWSYEZKLBNFKSQ-HPBCLWJWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2/C1=N\O
InChIKey: JYSVYJLUHUCXPI-DTYMOMKHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.2, ALogP 2.91, HBA 5, HBD 4, PSA 93.95, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N\O)cc2/C1=N\O
InChIKey: VNKDWVYACUXTCR-OEOFUSTESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.2, ALogP 3.22, HBA 6, HBD 4, PSA 106.31, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: GXMHPKLQRZFIBA-PFONDFGASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 2.44, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O
InChIKey: XTBZMVZULARPGA-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: NYTOIQMFKVKANY-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: IDNCAECPRUAUFO-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 3.46, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: KFSROFNHUIHUCE-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.28, ALogP 3.55, HBA 4, HBD 2, PSA 81.99, QED 0.71
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2C1=O
InChIKey: HNZZDUIPCICNLK-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.3, ALogP 2.86, HBA 6, HBD 3, PSA 112.66, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: YXZIKYMEBDIJEX-PFONDFGASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.23, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: LNVAEYFLLJIDOZ-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c(Br)cccc31)C2=O
InChIKey: YRAMCSAMVNTKEC-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): N#Cc1ccc2cccc(O)c2n1
InChIKey: KUQKKIBQVSFDHX-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to biotinylated SOS2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 730000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 170.17, ALogP 1.81, HBA 3, HBD 1, PSA 56.91, QED 0.66
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIKey: NFEQUCGNNCYRCD-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIKey: NFEQUCGNNCYRCD-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@]1(c2cc3ccccc3o2)CCCNC1
InChIKey: QLSUBNPMUSWHLS-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.32, ALogP 2.44, HBA 3, HBD 2, PSA 45.4, QED 0.87
Compound (SMILES): OCC[C@@]1(c2cc3ccccc3o2)CCCNC1
InChIKey: QLSUBNPMUSWHLS-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.32, ALogP 2.44, HBA 3, HBD 2, PSA 45.4, QED 0.87
Compound (SMILES): CN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CC=CC[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Clc1ccc([C@H]2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Clc1ccc([C@@H]2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C1=CCC(c2ccc3ccccc3c2)CNC1
InChIKey: APQGMQHBIOJWDO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 223.32, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: YSGVIJFMBOEZJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 221.73, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O
InChIKey: QORLNLSUQZXAHB-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 3.46, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3=O)cc1S(=O)(=O)C(F)(F)F
InChIKey: DFZMGDUTZZMZJF-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL/BAK (unknown origin) interaction
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 960.54, ALogP 8.22, HBA 11, HBD 2, PSA 144.91, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(Cl)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: YFPNPFXDGIEWEL-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL/BAK (unknown origin) interaction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 963.01, ALogP 9.09, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: GEYWUOQZYZEPCE-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL/BAK (unknown origin) interaction
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 996.57, ALogP 9.46, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIKey: JFGMPZKXNRGJPU-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 877.53, ALogP 9.49, HBA 10, HBD 2, PSA 120.29, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnc23)cc1[N+](=O)[O-]
InChIKey: RXZGYLFNFCMLQP-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 836.48, ALogP 9.11, HBA 10, HBD 2, PSA 123.95, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nn(C)c3nc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ncc23)cc1[N+](=O)[O-]
InChIKey: JVRWXSNYLOEJKI-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 841.46, ALogP 7.24, HBA 13, HBD 2, PSA 154.66, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnn23)cc1[N+](=O)[O-]
InChIKey: YDPYFEODKAREKS-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 827.44, ALogP 7, HBA 13, HBD 2, PSA 154.14, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-]
InChIKey: IXACTXFUQMBZJI-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 874.51, ALogP 7.19, HBA 11, HBD 2, PSA 157.56, QED 0.06
Compound (SMILES): O=S(=O)(Nc1nnc2n1CCN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: PBAFMRUUBPBFAP-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 959.58, ALogP 7.47, HBA 13, HBD 2, PSA 142, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncnc2c1CN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: MYHAQJLZUQAAHG-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 956.58, ALogP 8.17, HBA 12, HBD 2, PSA 137.07, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c(Cl)c1
InChIKey: OVCPXIHWVKSZQB-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 = 920.03 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.94, ALogP 5.45, HBA 6, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): Cn1cnnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: LSGQOFWOSNGTEL-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 = 930.04 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIKey: XXUBZTWQIATTLY-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 = 930.04 nM (pChEMBL 6.03000020980835)
Descriptors: MW 491.48, ALogP 4.81, HBA 8, HBD 1, PSA 109.9, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ncc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N
InChIKey: RKNPCLLQEBLDFJ-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 = 939.94 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.49, ALogP 4.42, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): CC(=O)N1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIKey: AGQQFWQRXCUFBC-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 = 949.95 nM (pChEMBL 6.019999980926514)
Descriptors: MW 566.01, ALogP 4.93, HBA 8, HBD 1, PSA 106.42, QED 0.34
Compound (SMILES): Cn1nccc1-c1cc(C#N)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIKey: FHGASIFIHAASGH-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 = 960.06 nM (pChEMBL 6.019999980926514)
Descriptors: MW 507.93, ALogP 4.94, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc(F)c(F)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: GDODHISOGVZAKR-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 = 970.06 nM (pChEMBL 6.010000228881836)
Descriptors: MW 541.48, ALogP 5.31, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(F)c1
InChIKey: SJEMJCSNBLTLBB-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 = 979.94 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.9, ALogP 4.92, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: QXPYGLSYIKVBHE-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 = 989.92 nM (pChEMBL 6)
Descriptors: MW 491.48, ALogP 4.81, HBA 8, HBD 1, PSA 109.9, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N
InChIKey: OINQXVXACCVDSE-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 = 989.92 nM (pChEMBL 6)
Descriptors: MW 472.94, ALogP 4.23, HBA 8, HBD 3, PSA 146.78, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1
InChIKey: HJGHHCWTENPLNE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 556.03, ALogP 3.95, HBA 11, HBD 1, PSA 143.22, QED 0.36
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1
InChIKey: IJRHHLNXDXEDAA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.49, ALogP 5.59, HBA 7, HBD 1, PSA 109.9, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C3CC3)n[nH]2)c(Cl)c1
InChIKey: DAACWMQEDDLLEP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.99, ALogP 5.53, HBA 7, HBD 2, PSA 120.76, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(C(N)=O)cn2)cc1
InChIKey: KGWSUOAVWCUQTE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.5, ALogP 2.89, HBA 9, HBD 2, PSA 152.99, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccn(C(F)(F)F)n1
InChIKey: QMDFUHDUMKMYMA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 525.92, ALogP 5.6, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)cc2)n1
InChIKey: JFSGYARQZJMCHK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.51, ALogP 4.68, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccccc1-c1ccnn1C
InChIKey: JPNCHBRDGOEKBW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 4.45, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): N#Cc1cc(SNc2ncns2)ccc1Oc1ccc(F)cc1C1CC1
InChIKey: GSIVZBSDLMRXJA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.46, ALogP 5.34, HBA 7, HBD 1, PSA 70.83, QED 0.58
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-n2cc(COC(=O)C(F)(F)F)cn2)cc1
InChIKey: KORYNMKSMODMPW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.5, ALogP 3.79, HBA 11, HBD 1, PSA 149.09, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-n2cc(CO)cn2)cc1
InChIKey: XGESCMBLMIYPOJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 2.68, HBA 10, HBD 2, PSA 143.02, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)cn2)cc1C#N
InChIKey: YHWYBZRCGHYHHZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.9, ALogP 4.13, HBA 8, HBD 1, PSA 122.79, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n(CCCF)n2)cc1F
InChIKey: WEROWXNEDZJHNL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 569.54, ALogP 5.99, HBA 8, HBD 1, PSA 109.9, QED 0.25
Compound (SMILES): CC1CN(c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)C(=O)N1
InChIKey: KWNPOGMZAPAXHI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.52, ALogP 3.53, HBA 7, HBD 2, PSA 124.42, QED 0.59
Compound (SMILES): CC(C)C1CN(c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)C(=O)N1
InChIKey: ZJMQOGZKNDOAIG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.58, ALogP 4.16, HBA 7, HBD 2, PSA 124.42, QED 0.52
Compound (SMILES): COC(=O)c1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1-n1cc(Cl)cn1
InChIKey: ATBWZCUKSPFKFN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.96, ALogP 4.23, HBA 10, HBD 1, PSA 136.2, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2cc(C(F)(F)F)ccc2-c2cncnc2)cc1F
InChIKey: LGPBUENWJNQTFL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.91, ALogP 6, HBA 7, HBD 1, PSA 94.07, QED 0.31
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(C#N)c1
InChIKey: SFCFPMCLZNXYGF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.93, ALogP 5.21, HBA 9, HBD 1, PSA 122.79, QED 0.32
Compound (SMILES): Cn1cnnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: FWOULIBLPHTFOH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.92, ALogP 4.32, HBA 8, HBD 1, PSA 99, QED 0.45