lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cscc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: URQQIGKVUGSADK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CC[C@@H]([C@H]1c1ccc(C(F)(F)F)cc1)[C@@H](O)C2
InChIKey: POFWBCMHDKEJDR-WZGPROSRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.89, ALogP 4.63, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZQZXMTBGWGRXRW-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 506.12, ALogP 4.68, HBA 8, HBD 3, PSA 96.09, QED 0.45
Compound (SMILES): Cn1cnc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: LSXCRNMLNPTLQQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: MVXQUGZXCXZXGN-NQWXTVAOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.98, ALogP 2.73, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): Cn1ccnc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: UQXNAUMNERLXHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIKey: XIVMLVCBASNGOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation (unknown origin) in the presence of ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): CC(C)OC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: IFSDBDXFMBXSTI-MCSZJSAISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 890.64, ALogP 3.99, HBA 25, HBD 2, PSA 309.05, QED 0.13
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc(F)ccc32)C1
InChIKey: DVGVGLULWTXZRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 516.56, ALogP 0.98, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)s1
InChIKey: IHQINAZDTZKETJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 409.93, ALogP 6.07, HBA 7, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human CA-VA incubated for 15 mins by stop-flow method
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTSHIZSHGRHMGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human CA-VA incubated for 15 mins by stop-flow method
Measurement: Ki = 718.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): COc1ccc(SC[C@@]23C[C@@H]2[C@@H](n2cnc4c(NC(C5CCCC5)C5CCCC5)nc(Cl)nc42)[C@H](O)[C@@H]3O)cc1OC
InChIKey: GDLRHIWSHBJJCR-TWHFMCSZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 614.21, ALogP 5.73, HBA 10, HBD 3, PSA 114.55, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3/C=C/P(=O)(O)O[C@H]2[C@H]1F
InChIKey: MWDOHPRRWUMQBZ-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc(C(N)=O)c1n2
InChIKey: BRLAZEXNSOLGPZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 0.82, HBA 7, HBD 2, PSA 119.13, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(N(C)Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
InChIKey: DYROKBWIUGQINH-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.6, ALogP 3.74, HBA 7, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)cn1
InChIKey: CCKXWDFTFYQXIW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)s1
InChIKey: ZRXMMRXSNDQWGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: QALRHJSNEXYSSK-NQWXTVAOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.43, ALogP 2.68, HBA 8, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human CA-VA incubated for 15 mins by stop-flow method
Measurement: Ki = 7761 nM (pChEMBL 5.110000133514404)
Descriptors: MW 489.64, ALogP 4.09, HBA 4, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2cc1OC
InChIKey: SYHAFKBWNBYQST-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Fxa using pNAPEP-8503 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.41, ALogP 3.47, HBA 7, HBD 2, PSA 124.84, QED 0.17
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: SZDQXRHJAXIAJL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1
InChIKey: BCDAHFZFGKOCPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Activity Assay: c-Kit, PDGFRα, PDGFRβ, FLT-3:Add 5 μL of compound (10% DMSO) at 5 times the final concentration of the reaction to a 384-well plate. Add 10 μL of 2.5×enzyme solution and incubate for 10 minutes at room temperature, then add 10 μL of 2.5×substrate (ATP and peptide substrate, P2 or P22). After incubating at 28° C. for 60 minutes, add 25 μL stop solution to stop the reaction. Read conversion rate data on Caliper EZ Reader II (Caliper Life Sciences). Convert the conversion rate into inhibition rate data (% inhibition rate=(max−sample conversion rate)/(max−min)×100). Where max refers to the conversion rate of the DMSO control, and min refers to the conversion rate of the control without enzyme activity. Draw a curve with compound concentration and inhibition rate on the abscissa and ordinate, use XLFit excel add-in version 4.3.1 software to fit the curve and calculate IC50.
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.49, ALogP 4.63, HBA 7, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)n1
InChIKey: XMJKDGOWZBLCPA-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 493.56, ALogP 4.54, HBA 8, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)C(C(=O)c1ccccc1)C2
InChIKey: JZVUAKBCTNDAJX-YFPYUXHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 678.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1c1ccc(F)c(F)c1
InChIKey: FRJGQGKDFGWHBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 3.96, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ALPVBGFZTHIMJT-NPBSHTHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(Oc2ccc(NC(=O)c3cn(-c4ccc(F)c(Cl)c4)c4ncccc4c3=O)cc2F)ccn1
InChIKey: IHGSZTNAKJVXBU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.09, ALogP 5.21, HBA 9, HBD 2, PSA 127.68, QED 0.19
Compound (SMILES): CCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: FQMCGQQUGAXXBB-KHLPUUDBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 970.86, ALogP 6.67, HBA 23, HBD 2, PSA 290.59, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: GAYZMBUSBWXKMO-RLSXQBHRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 868.71, ALogP 4.1, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): OCc1cccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)c1
InChIKey: JWDPCUJHMUSEKL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.59, ALogP 6.87, HBA 7, HBD 2, PSA 70.93, QED 0.29
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: KAURYEGVXSEOPW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 4565 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.87, ALogP 6.06, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): CC1CCn2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KOYAHXZNMXHPNA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.34, ALogP 1.73, HBA 7, HBD 1, PSA 94.8, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)cc1
InChIKey: WUFQQKSCFXDDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: VZTQRSJQRWBYFW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-QZUDQQPUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: RXSVGQOJOASAIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 5 mins by ELISA
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 528.59, ALogP 0.85, HBA 8, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc(N3Cc4ccc(O)cc4OC3=O)cc2)cc1
InChIKey: PVBPRGHNOXNJHJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.53, ALogP 4.93, HBA 6, HBD 4, PSA 133.99, QED 0.27
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 6705 nM (pChEMBL 5.170000076293945)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-OHTVDBCQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3c(=O)ccn1c3n2
InChIKey: WYMCAIGTNRBMBV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 363.38, ALogP 2.16, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): CC1(C(=O)OCOP2(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1
InChIKey: BOURUQSKBIBXRG-UXCAUHBISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 966.83, ALogP 5.89, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: SBUSWYDRMBEBTK-SKZLQUEHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 886.7, ALogP 4.04, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: AWQSFBWLDFPCKC-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in Xenopus laevis Oocyte cells by Electrophysiology recording
Measurement: IC50 = 135.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.57, ALogP 4.5, HBA 5, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C\P(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZKWIHCLAWIBCNH-KAVVHKOKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 50140 nM (pChEMBL 4.300000190734863)
Descriptors: MW 658.41, ALogP 0.9, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): CC1CCN(C)c2c(F)cnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: ZWZYAJQDNYIAOM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: ZKMXMSATAIWGAR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.39, ALogP 1.78, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): Cn1cnc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)c1
InChIKey: PUWIRUHBWKEXJH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): CC1CCC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2F)O1
InChIKey: NHUUGFXCEGPDQR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.37, ALogP 1.68, HBA 7, HBD 2, PSA 125.12, QED 0.65
Compound (SMILES): O=c1ccn2c3nc(ccc13)-n1c(=O)[nH]c3nccc(c31)OCCCC2
InChIKey: MKBCGFUOIUKVIQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.35, ALogP 1.6, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2c[nH]c3ccccc23)[nH]c1=O
InChIKey: CKVXYSBVFGGCGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.23, ALogP 5.37, HBA 2, HBD 2, PSA 72.44, QED 0.49
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): CC1CCOc2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: HUWJTNZRWNYRJP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 349.35, ALogP 2.21, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWLCJSWPFDHKGL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant
Measurement: Kd = 34720 nM (pChEMBL 4.460000038146973)
Descriptors: MW 384.44, ALogP 3.7, HBA 3, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): CC1CCN(C)c2ccnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: JYQVFPCZFZOPCW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 380.38, ALogP 2.4, HBA 7, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3ccccc32)C1
InChIKey: PYPPGSJCMJUDQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 5 mins by ELISA
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.57, ALogP 0.85, HBA 7, HBD 4, PSA 163.06, QED 0.43
Compound (SMILES): O=C(c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: ZSIJGECRTRIUKW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.43, ALogP 3.41, HBA 4, HBD 2, PSA 81.08, QED 0.69
Compound (SMILES): NC(=O)c1ccc2nc1OCCCCOc1ccnc3[nH]c(=O)n-2c13
InChIKey: BDVLYXUHXUPRHC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 341.33, ALogP 0.76, HBA 7, HBD 2, PSA 125.12, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CC1CCCOc2nc(ccc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: RTRUTBCNJSOKHT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.35, ALogP 1.15, HBA 7, HBD 2, PSA 125.12, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.62, ALogP 3.94, HBA 4, HBD 1, PSA 83.71, QED 0.57
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)o1
InChIKey: OUMWMQOMQTXCGS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.55, ALogP 6.46, HBA 8, HBD 2, PSA 84.07, QED 0.31
Compound (SMILES): N#Cc1ccc([C@@H]2[C@@H]3CC[C@@H](C[C@@H]3O)N2S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: JOUNPJHTVUXIRY-WZGPROSRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using S-mephenytoin as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 2.88, HBA 5, HBD 1, PSA 94.29, QED 0.85
Compound (SMILES): CC1CCC(C)n2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: XQBPWCQPNPQVID-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.39, ALogP 2.68, HBA 7, HBD 1, PSA 94.8, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): CCC(Sc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LAMJBNSSIXREIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 5164 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): Cn1ccnc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: SMLSDEHTKHFUOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cn1cncc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: JWBBMKOSNWMTEG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ncc[nH]2)c2nc1OCCCCOc1ccnc3[nH]c(=O)n-2c13
InChIKey: QCNNETVWUTUION-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.39, ALogP 1.15, HBA 8, HBD 3, PSA 153.8, QED 0.45
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: HBQNVPYXBCNLOR-YZSDQEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 503.74, ALogP 4.35, HBA 9, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CC1CCC(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: SZUVPYWZPMECBT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.41, ALogP 3.32, HBA 6, HBD 1, PSA 85.69, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(Br)cc2)c1
InChIKey: SUDOUVOSYKXTMX-WEVVVXLNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 348.2, ALogP 3.64, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cn1
InChIKey: BFSHWGJVQQQXED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: SHNAOUAXXNYCRS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): Cc1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1
InChIKey: MEWQFVCNRWMTNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 2754 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): CC1CCCOc2nc(c(-c3cnc[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KTPVXMRXSDCNNW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation (unknown origin) in the presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1C
InChIKey: SKECELGCEOIMAK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.46, ALogP 4.69, HBA 7, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): CC1CCN(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: YQOOLLWMVHTWOY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 362.39, ALogP 2.26, HBA 7, HBD 1, PSA 88.93, QED 0.52
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: OYZBUHNVPXNUQJ-BHLMYSNQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 461.99, ALogP 2.92, HBA 8, HBD 4, PSA 116.32, QED 0.49
Compound (SMILES): CCC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PJJRJAVZONAJSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): CC1CCN2c3nc(ccc3C(=O)NC2(C)C)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VWMGVMIQUFQRRV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): Cn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: UMLPCOVOJFEKRE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.57, ALogP 6.15, HBA 7, HBD 2, PSA 75.86, QED 0.32
Compound (SMILES): c1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: CKZNIIZTVZQXIP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIKey: WQUMCIJBZDIUPT-HXUWFJFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2-c2ncc[nH]2)O1
InChIKey: HTLCUINLPKLTDS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 632.69
Compound (SMILES): Cc1cscc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: URQQIGKVUGSADK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 4426 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CC[C@@H]([C@H]1c1ccc(C(F)(F)F)cc1)[C@@H](O)C2
InChIKey: POFWBCMHDKEJDR-WZGPROSRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using S-mephenytoin as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.89, ALogP 4.63, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZQZXMTBGWGRXRW-YZSDQEEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 506.12, ALogP 4.68, HBA 8, HBD 3, PSA 96.09, QED 0.45
Compound (SMILES): Cn1cnc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: LSXCRNMLNPTLQQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: MVXQUGZXCXZXGN-NQWXTVAOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.98, ALogP 2.73, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): Cn1ccnc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: UQXNAUMNERLXHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIKey: XIVMLVCBASNGOD-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the presence of ATP at Km concentration
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): CC(C)OC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: IFSDBDXFMBXSTI-MCSZJSAISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 890.64, ALogP 3.99, HBA 25, HBD 2, PSA 309.05, QED 0.13
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)s1
InChIKey: IHQINAZDTZKETJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 409.93, ALogP 6.07, HBA 7, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTSHIZSHGRHMGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): COc1ccc(SC[C@@]23C[C@@H]2[C@@H](n2cnc4c(NC(C5CCCC5)C5CCCC5)nc(Cl)nc42)[C@H](O)[C@@H]3O)cc1OC
InChIKey: GDLRHIWSHBJJCR-TWHFMCSZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 614.21, ALogP 5.73, HBA 10, HBD 3, PSA 114.55, QED 0.19
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc(C(N)=O)c1n2
InChIKey: BRLAZEXNSOLGPZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.37, ALogP 0.82, HBA 7, HBD 2, PSA 119.13, QED 0.67