lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIKey: FJZNNKJZHQFMCK-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human HL-60 cells assessed as reduction in chemoattractant induced chemotaxis by luminescence cell viability assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1
InChIKey: TZEPHGNXKFLTDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competition assay
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 420.44, ALogP 5.57, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: IXTBKGBJNGTKQS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by SPR method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1
InChIKey: BQDSZKNDEHZKOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 2264 +/- 196 nM)
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.51, ALogP 5.66, HBA 7, HBD 0, PSA 86.05, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIKey: KFIFBXUHWWIHKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 2264 +/- 196 nM)
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 497.57, ALogP 7.32, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KMHKOOKREYIIBC-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full length human HDAC9 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.24, ALogP 2.43, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)c1
InChIKey: MFIXITNFFHIALQ-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 384.51, ALogP 3.49, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIKey: FJZNNKJZHQFMCK-LRDDRELGSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at FPR2 in mouse peritoneal macrophages assessed as inhibition of stimulated phagocytosis preincubated for 15 mins followed by FITC labeled zymosan addition and measured after 45 mins by Trypan blue staining based fluorescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1
InChIKey: TZEPHGNXKFLTDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 420.44, ALogP 5.57, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: IXTBKGBJNGTKQS-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human CBP bromodomain (R1081 to G1197 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): N#CSCCNC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: FKIPEBVDUWFIIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from wild type human CCR2 expressed in CHO cell membranes incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 590.43, ALogP 6.55, HBA 6, HBD 2, PSA 108.29, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1
InChIKey: BQDSZKNDEHZKOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 4.55 +/- 0.28 nM)
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 463.51, ALogP 5.66, HBA 7, HBD 0, PSA 86.05, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIKey: KFIFBXUHWWIHKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 4.55 +/- 0.28 nM)
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 497.57, ALogP 7.32, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(-c4ccccc4)cn3)CC2)cc1
InChIKey: VAVQKONBNVLSBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 5.03, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KMHKOOKREYIIBC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant full length human HDAC10 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.24, ALogP 2.43, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)c1
InChIKey: MFIXITNFFHIALQ-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 384.51, ALogP 3.49, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin basic protein as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIKey: FJZNNKJZHQFMCK-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: IXTBKGBJNGTKQS-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human p300 bromodomain (A1040 to G1161 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): N#CSCCNC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: FKIPEBVDUWFIIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from wild type human CCR2 expressed in CHO cell membranes incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.43, ALogP 6.55, HBA 6, HBD 2, PSA 108.29, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1
InChIKey: BQDSZKNDEHZKOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 4.55 +/- 0.28 nM)
Measurement: IC50 = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 463.51, ALogP 5.66, HBA 7, HBD 0, PSA 86.05, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIKey: KFIFBXUHWWIHKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 4.55 +/- 0.28 nM)
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 497.57, ALogP 7.32, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KMHKOOKREYIIBC-UHFFFAOYSA-N
Target: Histone deacetylase 6 (SINGLE PROTEIN), Danio rerio
UniProt: F8W4B7
Assay: Inhibition of N-terminal 6 His-SUMO tagged Zebrafish HDAC6 CD2 domain expressed in Escherichia coli BL21(DE3) RILP pretreated for 10 mins before FITC-M344 addition and measured after 10 mins by fluorescence polarization competition assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.24, ALogP 2.43, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)c1
InChIKey: MFIXITNFFHIALQ-AWEZNQCLSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 384.51, ALogP 3.49, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
InChIKey: FJZNNKJZHQFMCK-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33766
Assay: Agonist activity at mouse FPR1 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: IXTBKGBJNGTKQS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full length HDAC11 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of biotinylated thalidomide binding to CRBN (40 to 442 residues) (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n(C2CCCCC2)n1
InChIKey: BLTLZUGICACQHK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)c12
InChIKey: GFJXEPLYKXJYHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 31610 nM (pChEMBL 4.5)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H](C)C(=O)N4CCOCC4)ncnc3n2C)c1C
InChIKey: FCVYQXINZPUIGX-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 1.21, HBA 9, HBD 1, PSA 102.99, QED 0.69
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1
InChIKey: SXIKJXXVQJVRAR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.39, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: DDVZWKHQMMKGSX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: IC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): Nc1cccc(CCCC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: YUKZPONUUIFCET-XFHKCVFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 382.47, ALogP 1.69, HBA 8, HBD 4, PSA 136.1, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1701.96
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: ZTDBHWGOQHAIQU-WDOFQDPWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 839.95, ALogP -2.3, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CCCCC1
InChIKey: ZGGWXTAVSRVFPI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 515.99, ALogP 5.4, HBA 5, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/CyclinC (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H](O)CN)nc12
InChIKey: VCYCKELPCQACED-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.58, ALogP 3.56, HBA 8, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)c2nncn2c1
InChIKey: CQRMUXGSOPHIPV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.54, ALogP 2.52, HBA 9, HBD 3, PSA 142.67, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1-n1cc(CNC(=O)c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)nn1
InChIKey: GDKVKIGRSSLHPJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 674.65, ALogP 3.78, HBA 12, HBD 2, PSA 171.7, QED 0.2
Compound (SMILES): CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: BVOPNIRERAKLCE-JJSPXEJFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 interaction in human jurkat cells co-expressing TCR promoter assessed as TCR activation by luciferase reporter gene assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1794.15
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c(C)c3)c(NC(=O)CCC3CCCC3)nn2c1
InChIKey: YNEXBYFWIMKZGV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.47, ALogP 5.06, HBA 4, HBD 1, PSA 59.29, QED 0.67
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1
InChIKey: SBHGJXWPYYLVHM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.49, ALogP 3.62, HBA 7, HBD 2, PSA 116.23, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOORNLXAAOZDNT-AKGHTDQDSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 777.88, ALogP -3.65, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KHAYGPSTXVIRRL-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: MHROCFGPXVNJFS-BJKOFHAPSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.61, ALogP 3.5, HBA 8, HBD 4, PSA 131.42, QED 0.4
Compound (SMILES): CC(C)(C)c1ccnc2c(NC(=O)Cc3cc(F)cc(F)c3)cnn12
InChIKey: GZNVTRMOEFAQCI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1
InChIKey: IGNYKIASWMDUSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 4.25, HBA 8, HBD 2, PSA 80.79, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n(C2CCCCC2)n1
InChIKey: BLTLZUGICACQHK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)c12
InChIKey: GFJXEPLYKXJYHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 94840 nM (pChEMBL 4.019999980926514)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H](C)C(=O)N4CCOCC4)ncnc3n2C)c1C
InChIKey: FCVYQXINZPUIGX-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.47, ALogP 1.21, HBA 9, HBD 1, PSA 102.99, QED 0.69
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1
InChIKey: SXIKJXXVQJVRAR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.39, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: DDVZWKHQMMKGSX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells assessed as increase in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1701.96
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: ZTDBHWGOQHAIQU-WDOFQDPWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 839.95, ALogP -2.3, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CCCCC1
InChIKey: ZGGWXTAVSRVFPI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.99, ALogP 5.4, HBA 5, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JFNLGDMELPOWTB-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 3422.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOORNLXAAOZDNT-AKGHTDQDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 777.88, ALogP -3.65, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KHAYGPSTXVIRRL-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: MHROCFGPXVNJFS-BJKOFHAPSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.61, ALogP 3.5, HBA 8, HBD 4, PSA 131.42, QED 0.4
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): O=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: IUQBJPLGIIVXFD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 3 hrs and measured after 35 mins by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.54, ALogP 4.56, HBA 6, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1701.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JFNLGDMELPOWTB-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 3422.84
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NC2CCCCC2)c1
InChIKey: NUUAPTZQDCCEPP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 492.66, ALogP 4.98, HBA 4, HBD 3, PSA 104.53, QED 0.3
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KHAYGPSTXVIRRL-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1701.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JFNLGDMELPOWTB-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 3422.84
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: SYMILEXMAHCATG-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): O=C(NCC1CC1)c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BYGZCGOGQACGKA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.54, ALogP 3.44, HBA 6, HBD 3, PSA 106.25, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) incubated for 1 hr by scintillation proximity binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JFNLGDMELPOWTB-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 3422.84
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: MYZKXOBWXUDLLE-QQTULTPQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected Sf9 cells using histone H1 substrate in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.91, ALogP 3.35, HBA 5, HBD 2, PSA 104.86, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1701.96
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62