lovingscience/chembl-v37-raw-activities huggingface dataset:
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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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 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 = 136 nM (pChEMBL 6.869999885559082)
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: 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 = 466 nM (pChEMBL 6.329999923706055)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator using ppNAPEP-9101 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
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 > 10000 nM (pChEMBL 5)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa 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 = 1 nM (pChEMBL 9)
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 inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa 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 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
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 = 260 nM (pChEMBL 6.579999923706055)
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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 3357 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.87, ALogP 6.06, HBA 7, HBD 1, PSA 68.52, QED 0.35
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 359.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
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 = 13 nM (pChEMBL 7.889999866485596)
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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 886.7, ALogP 4.04, HBA 23, HBD 2, PSA 290.59, QED 0.14
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 measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 21550 nM (pChEMBL 4.670000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2c[nH]c3ccccc23)[nH]c1=O
InChIKey: CKVXYSBVFGGCGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using RHK-Ac-K-Ac-AMC as substrate
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant
Measurement: Kd > 100000 nM (pChEMBL 4)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.38, ALogP 2.4, HBA 7, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): O=C(c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: ZSIJGECRTRIUKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.43, ALogP 3.41, HBA 4, HBD 2, PSA 81.08, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 149.3 nM (pChEMBL 6.829999923706055)
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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin 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): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
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: 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 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
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: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.74, ALogP 4.35, HBA 9, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(Br)cc2)c1
InChIKey: SUDOUVOSYKXTMX-WEVVVXLNSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CC1CCN(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: YQOOLLWMVHTWOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin) assessed as inhibition constant
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 461.99, ALogP 2.92, HBA 8, HBD 4, PSA 116.32, QED 0.49
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 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 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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
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 MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin 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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.12, ALogP 4.68, HBA 8, HBD 3, PSA 96.09, QED 0.45
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 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 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.98, ALogP 2.73, HBA 8, HBD 3, PSA 96.09, QED 0.58
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) in the presence of ATP at Km concentration
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 890.64, ALogP 3.99, HBA 25, HBD 2, PSA 309.05, QED 0.13
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)s1
InChIKey: ZRXMMRXSNDQWGP-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by stop-flow method
Measurement: Ki = 145.4 nM (pChEMBL 6.840000152587891)
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 XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 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): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1c1ccc(F)c(F)c1
InChIKey: FRJGQGKDFGWHBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 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): 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2c[nH]c3ccccc23)[nH]c1=O
InChIKey: CKVXYSBVFGGCGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWLCJSWPFDHKGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.7, HBA 3, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=C(c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: ZSIJGECRTRIUKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 400.43, ALogP 3.41, HBA 4, HBD 2, PSA 81.08, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.62, ALogP 3.94, HBA 4, HBD 1, PSA 83.71, QED 0.57
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
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): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(Br)cc2)c1
InChIKey: SUDOUVOSYKXTMX-WEVVVXLNSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
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): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concentration
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 197.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.69
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.12, ALogP 4.68, HBA 8, HBD 3, PSA 96.09, QED 0.45
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 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 128.6 nM (pChEMBL 6.889999866485596)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using S-2366 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1c1ccc(F)c(F)c1
InChIKey: FRJGQGKDFGWHBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.48, ALogP 3.96, HBA 5, HBD 2, PSA 88.16, QED 0.61
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 5355 nM (pChEMBL 5.269999980926514)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 668.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 917.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 465.62, ALogP 3.94, HBA 4, HBD 1, PSA 83.71, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 7566 nM (pChEMBL 5.119999885559082)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(Br)cc2)c1
InChIKey: SUDOUVOSYKXTMX-WEVVVXLNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.2, ALogP 3.64, HBA 3, HBD 2, PSA 58.56, QED 0.5
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 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 20550 nM (pChEMBL 4.690000057220459)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 632.69
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 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 2829 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.64, ALogP 4.09, HBA 4, HBD 1, PSA 83.71, QED 0.48
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.62, ALogP 3.94, HBA 4, HBD 1, PSA 83.71, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 190.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
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 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 34030 nM (pChEMBL 4.46999979019165)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 225.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 632.69
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.64, ALogP 4.09, HBA 4, HBD 1, PSA 83.71, QED 0.48