lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1
InChIKey: DOAPNMVLEGQTQO-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.53, ALogP 4.24, HBA 7, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): COc1cc(CCCOC(=O)Nc2ccccc2)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIKey: BBPHUJXUYWFQHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.47, ALogP 6.02, HBA 6, HBD 1, PSA 79.16, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AHYZREWYCWOKMD-KAEFNMNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 16.15 nM (pChEMBL 7.789999961853027)
Descriptors: MW 765.9, ALogP 2.77, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: PUZSAMLELIPZGH-KXDPPJBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 52.86 nM (pChEMBL 7.28000020980835)
Descriptors: MW 685.77, ALogP 1.21, HBA 12, HBD 4, PSA 136.79, QED 0.32
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC(C)C)[C@H]1O5
InChIKey: VGHHPZPNDPOCML-KAEFNMNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 769.94, ALogP 3.27, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CCC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIKey: ASVHGPALAUWBSH-XSCFRSCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 49.96 nM (pChEMBL 7.300000190734863)
Descriptors: MW 793.96, ALogP 3.55, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(C3)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: XBZDPVQCDIEQSU-JKRCZMJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 5.979 nM (pChEMBL 8.220000267028809)
Descriptors: MW 737.94, ALogP 4.03, HBA 10, HBD 4, PSA 118.33, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@H]5[C@@H](C2)N(CC2CC2)CC[C@@]351)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SITFGVGARLNWHV-ZCGUGNRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 7.797 nM (pChEMBL 8.109999656677246)
Descriptors: MW 733.91, ALogP 4.54, HBA 10, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@H]2N1[C@@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AHYZREWYCWOKMD-PFLJUICTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 765.9, ALogP 2.77, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12C=N[C@@H]([C@]1(O)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)O2
InChIKey: ASLJLOBODNWHRX-TVATVUHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 39.62 nM (pChEMBL 7.400000095367432)
Descriptors: MW 723.87, ALogP 2.82, HBA 11, HBD 5, PSA 147.68, QED 0.31
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12C=N[C@H]([C@]1(O)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)O2
InChIKey: ASLJLOBODNWHRX-GXHCNURXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor in whole brain without cerebellum
Measurement: Ki = 53.74 nM (pChEMBL 7.269999980926514)
Descriptors: MW 723.87, ALogP 2.82, HBA 11, HBD 5, PSA 147.68, QED 0.31
Compound (SMILES): O=c1[nH]ccc2c1c1cc(F)ccc1n2-c1ccccc1
InChIKey: RHCIMODDPPJZBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.29, ALogP 3.61, HBA 2, HBD 1, PSA 37.79, QED 0.57
Compound (SMILES): O=C(O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: JJNQWYPLIWCKRB-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xCT-mediated cystein/glutamate transporter (unknown origin) assessed as reduction in L-[14C]cyctein uptake
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 394.41, ALogP 2.69, HBA 5, HBD 3, PSA 116.59, QED 0.59
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: UAHMKJJFOGZIDP-SNAWJCMRSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xCT-mediated cystein/glutamate transporter (unknown origin) assessed as reduction in L-[14C]cyctein uptake
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.42, ALogP 3.46, HBA 5, HBD 3, PSA 116.59, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3cccc(C(=O)O)c3[nH]2)cc1
InChIKey: SCHHRIACRUJXBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.39, ALogP 7.59, HBA 5, HBD 2, PSA 101.24, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CCCC3C(=O)O)cc1
InChIKey: JIDHQMZZLQPWHY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.46, ALogP 8.52, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)csc3c2)cc1
InChIKey: UOKYTFQFOMGREX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)C4(C)C)NC2=O
InChIKey: ZEVXHSMDHQZKIS-ZETCQYMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 3.18, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1cc(O)cc2c1C1=C(C(=O)C2=O)C(C)(C)[C@H](C)O1
InChIKey: MKAVSGZPSXLJKL-QMMMGPOBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c32)C1(C)C
InChIKey: LCSBVTRDUJHTLY-LURJTMIESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.3, ALogP 2.02, HBA 6, HBD 3, PSA 107.68, QED 0.54
Compound (SMILES): CCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIKey: VYCZGZDYYGZFCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Competitive inhibition of JAK2 in the presence of 15 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.28, ALogP 2.39, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(NC4CCCCC4)c23)cn1
InChIKey: JPYCNAKIVUEACC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.49, ALogP 4.57, HBA 4, HBD 3, PSA 88.73, QED 0.48
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(C)(C)C
InChIKey: LUNNEKXNBPTSAG-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 389.5, ALogP 4.67, HBA 4, HBD 3, PSA 88.73, QED 0.47
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)c[nH]c3c2)cc1
InChIKey: MUZVVRUJHSGOMN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Cn2ccc3ccc(C(=O)O)cc32)cc1
InChIKey: QIFBFMHDWHANKN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.43, ALogP 8.05, HBA 5, HBD 1, PSA 77.49, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Sc2cccc3sc(C(=O)O)cc23)cc1
InChIKey: VZCDJGUSVCYHHR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 570.52, ALogP 9.41, HBA 6, HBD 1, PSA 72.56, QED 0.2
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3c2)cc1
InChIKey: CSSPSSIDPFLEGN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1
InChIKey: FUUUDGZPCKZPTL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.38, ALogP 8.46, HBA 5, HBD 1, PSA 85.7, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: RYEIPXVNZXWZFN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1
InChIKey: NGTSGVXSHKZKMK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3n2)cc1
InChIKey: PFUBFRHYUMFKMM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 539.44, ALogP 8.33, HBA 6, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CC(C(=O)O)C3)cc1
InChIKey: NECTWCGVXCXHKE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 522.43, ALogP 7.82, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JJVIZYYWELEUHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.39, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.51
Compound (SMILES): CC(=O)Oc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NUPUXBPWNYDLDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.39, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCNC3)ncc2C(N)=O)c1
InChIKey: ODRSUVBAJITCIK-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.38, ALogP 1.4, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1
InChIKey: ODRSUVBAJITCIK-LBPRGKRZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.38, ALogP 1.4, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(NC3CNC3)ncc2C(N)=O)c1
InChIKey: IKSLDGDULYIHMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.35, ALogP 1.01, HBA 6, HBD 4, PSA 104.96, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(NCC3CCCCN3)ncc2C(N)=O)c1
InChIKey: CGICNRPZUNAYAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.43, ALogP 2.18, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1
InChIKey: BWYGQPPOOUSMRI-ZDUSSCGKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(NC[C@H]3CCCN3)ncc2C(N)=O)c1
InChIKey: BWYGQPPOOUSMRI-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-CABCVRRESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: BDZSQIOBXDJLKM-UONOGXRCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: FHLNQSNSBXXNGY-UONOGXRCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3COC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: BDGFNUAQDSGUKL-QWHCGFSZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.38, ALogP 0.77, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCC(F)(F)C[C@@H]3N)ncc2C(N)=O)c1
InChIKey: PXDLCDJCBFEYEN-UONOGXRCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.41, ALogP 2.55, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: DNSZJAFGHJNCIE-UONOGXRCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.41, ALogP 2.55, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: CAIDLKSVZKWPJK-LSDHHAIUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: GFFNRPFLOPELKU-UONOGXRCSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 0.86, HBA 8, HBD 4, PSA 137.41, QED 0.6
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: JLQRMWIHEBEANL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 411.49, ALogP 4.21, HBA 7, HBD 1, PSA 72.93, QED 0.45
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
InChIKey: JYJNQKZFUWAVRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG channel expressed in HEK293 by scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 4.15, HBA 4, HBD 0, PSA 56.75, QED 0.63
Compound (SMILES): C[C@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: FSHBEPXUOKWEBA-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.45, ALogP 3.43, HBA 5, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): C[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: FSHBEPXUOKWEBA-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.45, ALogP 3.43, HBA 5, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): CCC(Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: NAQHFYOEQBTMQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.48, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.47
Compound (SMILES): CC(C)C(Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: IJGITWYHJMNRMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.5, ALogP 4.06, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C4CC4)c23)cn1
InChIKey: MFBHTCKAEJJJMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.49, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): CC(C)[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(F)(F)F
InChIKey: QAACMLAGVGSRKU-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.43, ALogP 4.21, HBA 5, HBD 3, PSA 101.62, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1
InChIKey: QRTDJXYSBUIPST-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.62, QED 0.43
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: VLSYEZFPVCVHNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 3.81, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cccnn3)ccc12
InChIKey: MJSGAQVMOHSLBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)cn3)ccc12
InChIKey: AJAZCQSMDCWFSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: HBDARCLZIJMRIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: XFHDMYNLGPVHLJ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.39, ALogP 3.96, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12
InChIKey: GOEHQYOOVNZIEI-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.43, ALogP 4.21, HBA 5, HBD 4, PSA 122.71, QED 0.37
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N4CCOCC4)nc3)ccc12
InChIKey: DALGRIWHYIBOST-OAQYLSRUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.51, ALogP 3.86, HBA 7, HBD 3, PSA 122.05, QED 0.36
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N4CCS(=O)(=O)CC4)nn3)ccc12
InChIKey: UJGMROGDTTZZAX-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.57, ALogP 3.26, HBA 8, HBD 3, PSA 146.96, QED 0.33
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: SHSWWKAPCSHSHG-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 441.42, ALogP 3.61, HBA 6, HBD 4, PSA 135.6, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: DIOLAGCWKTXDCP-VCEFXLGMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 615.68, ALogP -1.7, HBA 10, HBD 7, PSA 238.56, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: AAGJQHMOJORKRA-GICMHUMYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.57, ALogP -2.5, HBA 9, HBD 7, PSA 229.33, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CJCQGCDZQWKTQF-QUPSALEMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.61, ALogP -2.01, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CO[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFXLEUGCVOVRCD-XUJVPBNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 599.64, ALogP -2.39, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SARFORDDPYMXPD-VUACEQFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 5533 nM (pChEMBL 5.260000228881836)
Descriptors: MW 627.69, ALogP -1.61, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc3cc(O)ccc3oc2=O)cc1
InChIKey: VDRJEZWOTHENFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: CEAPJZVOEQSFCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells measured by radioligand competition assay
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1OC
InChIKey: YTRDYTYOUZRVHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O
InChIKey: WKFLKRSAAYPXCE-MJVIPROJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.53, ALogP -0.65, HBA 5, HBD 5, PSA 128.43, QED 0.23
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O
InChIKey: AXIOIQWSVXYGPX-MJVIPROJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.52, ALogP -0.22, HBA 6, HBD 4, PSA 125.63, QED 0.21
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: HCTPADBPJJMWAO-QXEWZRGKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.45, ALogP -0.49, HBA 5, HBD 5, PSA 133.55, QED 0.27
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O
InChIKey: ATYSAEXKVPIQEL-CQDKDKBSSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 414.53, ALogP 0.18, HBA 5, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: RDCKPMBIWWEQQP-OBJOEFQTSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.57, ALogP 1.08, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: XXQRKAPQWIPMNH-XKQJLSEDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 at 200 uM after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.55, ALogP 0.74, HBA 5, HBD 5, PSA 133.55, QED 0.25
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: VHBLCYMZNXVLPL-BBRMVZONSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.51, ALogP 1.98, HBA 5, HBD 4, PSA 116.76, QED 0.33
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: SXYSLNZITPFUFE-YOEHRIQHSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 407.54, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1F)C(=O)N[C@@H](C)C(=O)O
InChIKey: HSJYQWLBKIYIPD-GUYCJALGSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 425.53, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QURWWXMBMWSNKJ-BBRMVZONSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 423.54, ALogP 1.51, HBA 5, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C)C(=O)O
InChIKey: FZMDLZXFMAZDKF-UAGQMJEPSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.64, ALogP 1.81, HBA 6, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1
InChIKey: LIZZVTJRJSVNQU-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 at 200 uM after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 419.59, ALogP 3.84, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1F
InChIKey: MORYQVVXRMYAPE-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.53, ALogP 4.17, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1O
InChIKey: AAZYBSGHHZRUEU-IBGZPJMESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.54, ALogP 3.73, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIKey: FEIVQJFUPOCZQU-NRFANRHFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.58, ALogP 3.39, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): CCC(C)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DKZCVXXTAXUVCL-OWVMPFOQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 5125 nM (pChEMBL 5.289999961853027)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OCC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CKSRGYVELZYFSD-MYZDDSFLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 641.72, ALogP -1.36, HBA 10, HBD 6, PSA 229.77, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC2CCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HXMVHUWHZRCCBE-AFIJWPDYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 653.73, ALogP -1.07, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](Oc2ncccn2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KATUELUJWVLCGP-VUACEQFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 663.69, ALogP -2.16, HBA 12, HBD 6, PSA 255.55, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NUKXBEZPHGEALY-OEIUQNLFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 2925 nM (pChEMBL 5.53000020980835)
Descriptors: MW 639.75, ALogP -0.35, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: XUOCLTMBEMBDPW-RTBQYLKVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 645.71, ALogP -0.62, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccc(C)cc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HNEHYSOLMVADTO-JUVLKVNISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 659.74, ALogP -0.31, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: OYYYNXSICXUDAI-RTBQYLKVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 4075 nM (pChEMBL 5.389999866485596)
Descriptors: MW 651.76, ALogP -0.21, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KMNYXLBVVHSUPC-FYZKDYHJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 617.66, ALogP -0.92, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SJKUPJSYABBYEV-VCEFXLGMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 583.64, ALogP -1.62, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NVQVHKOTIQUHQE-MYZDDSFLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CALHLXBTFCJYKI-UKQFZSMWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 631.68, ALogP -0.88, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: GOMBZIDDONJWML-QYKDOZOMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(O)c3)cc2c1
InChIKey: MJIWUHDRGWURJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 650.03 nM (pChEMBL 6.190000057220459)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3O)cc2c1
InChIKey: VYUCQCYEELXDIN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 120.02 nM (pChEMBL 6.920000076293945)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67