lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CN(Cc1cccc(C#Cc2ccccc2)c1)C(=O)NC(C)C
InChIKey: DRJNETDKJRDGBN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1ccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)cc1
InChIKey: QNFZXDJNLUXCHR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1cccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)c1
InChIKey: WCGLXHAPTRXOBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C(F)(F)F)c1
InChIKey: GJOZBLILYQSUTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 450.5, ALogP 6.23, HBA 1, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): Cc1cccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)c1
InChIKey: RSRYREDALKYACO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.53, ALogP 5.52, HBA 1, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(-c2ccccc2)c1
InChIKey: PGEQNCIUHQEDRK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.61, ALogP 6.87, HBA 1, HBD 1, PSA 32.34, QED 0.31
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1
InChIKey: OZIYWSQZVGOHTE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.59, ALogP 5.97, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1
InChIKey: BIEAORVOZZBQGI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.58, ALogP 5.36, HBA 2, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CCCC2)c1
InChIKey: SHARAJLOQNPSCD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 475.64, ALogP 6.14, HBA 2, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#Cc2ccccc2)c1
InChIKey: DLJMVQOEPKPLGP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.62, ALogP 6, HBA 2, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIKey: FYWLTAKAPWAJKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: CODRFCXJZNEDOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: POYHWBMEXFMZBF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 551.61, ALogP 7.02, HBA 2, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: OVMCDUWMLQPNBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CCCNC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: GSHPNJJYVFUOIK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.51, ALogP 5.21, HBA 1, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NC1CCC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: NKGNYNOQOZBKRH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.52, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCC(CC)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: FASDJRWMPFWFNW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.56, ALogP 5.99, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NC1CC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: QIHZTHLVWPKOIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.49, ALogP 4.96, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(NCC1CC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: GIVBZRFPFQIIBD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.52, ALogP 5.21, HBA 1, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CC(C)NC(=N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: KDKANEACODGPNQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 381.52, ALogP 5.02, HBA 1, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): CC(C)N/C(=N\C(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: GGZILFHANTWWMM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 481.64, ALogP 6.38, HBA 2, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): CC(C)N/C(=N\C#N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: YWAMFHBGNIULHT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.53, ALogP 4.92, HBA 2, HBD 1, PSA 51.42, QED 0.28
Compound (SMILES): CC(C)NC(=S)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: ZRRPWFGCNTYIRS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.58, ALogP 5.37, HBA 1, HBD 1, PSA 15.27, QED 0.46
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1Cc1ccccc1
InChIKey: LTPNBPPPHHCVFP-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 495.56, ALogP 1.86, HBA 8, HBD 0, PSA 114.7, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2Br)CC1
InChIKey: AKAFQYZCIMMDMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 in rat neonatal ventricular myocytes expressing GFP-HDAC5 assessed as inhibition of phosphorylation-dependent HDAC5 nuclear export
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.38, ALogP 3.51, HBA 5, HBD 2, PSA 88.05, QED 0.55
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1
InChIKey: UBNSODBHXVTOOB-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 in rat neonatal ventricular myocytes expressing GFP-HDAC5 assessed as inhibition of phosphorylation-dependent HDAC5 nuclear export
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.5, ALogP 3.4, HBA 6, HBD 1, PSA 85.4, QED 0.69
Compound (SMILES): CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)n[nH]2)cc1
InChIKey: TXDVLJPWDLIFHD-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 in rat neonatal ventricular myocytes expressing GFP-HDAC5 assessed as inhibition of phosphorylation-dependent HDAC5 nuclear export
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.49, ALogP 3.88, HBA 4, HBD 3, PSA 93.6, QED 0.57
Compound (SMILES): CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1
InChIKey: GOFDARSHJJLGRM-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 in rat neonatal ventricular myocytes expressing GFP-HDAC5 assessed as inhibition of phosphorylation-dependent HDAC5 nuclear export
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.47, ALogP 4.15, HBA 5, HBD 2, PSA 90.95, QED 0.63
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: LSEXYAQECWMUPY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of human PKD2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.51, ALogP 3.92, HBA 6, HBD 2, PSA 100.18, QED 0.59
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KLCHUAUMSZUJEX-KXBFYZLASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.51, ALogP 1.62, HBA 7, HBD 1, PSA 106.94, QED 0.34
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BGUXTVRZPYKBBN-KXBFYZLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.45, ALogP 3.64, HBA 7, HBD 1, PSA 112.93, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: MEGFCBVTRXVKDO-KKSFZXQISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.54, ALogP 2.01, HBA 7, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KFGJNQLPIZMSFB-XDHUDOTRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 595.06, ALogP 5.06, HBA 6, HBD 1, PSA 103.7, QED 0.17
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UDTXDKDGZMYOBK-DFBJGRDBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 541.09, ALogP 4.35, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: AFXZHRNVMMQHOL-XDHUDOTRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 589.5, ALogP 4.29, HBA 6, HBD 1, PSA 103.7, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JAPLGNWCNXCEJT-XDHUDOTRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 545.05, ALogP 4.18, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JGAIDLBSMBNOAG-XDHUDOTRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.6, ALogP 4.55, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: IXKRFERDVUXQLW-DFBJGRDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.63, ALogP 3.84, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: AYZCFZMCYDMFMY-DFBJGRDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 574.64, ALogP 4.72, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2C2CC2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: HUWMGZNULSXXSW-PPHZAIPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 600.68, ALogP 5.29, HBA 6, HBD 1, PSA 103.7, QED 0.15
Compound (SMILES): Cc1ccc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: NYJKRUFCTNREQN-LVXARBLLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.67, ALogP 4.01, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1
InChIKey: SOTNGZPOQMJOPI-BVZFJXPGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: PQEGPXRQOCZFEH-DFBJGRDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: YAQNYFRHXMKRGE-HJPURHCSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.69, ALogP 3.46, HBA 8, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)cn1
InChIKey: ICCQWMPCYVXIPA-DFBJGRDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: WTIUPHRWVGHPRH-HJPURHCSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 596.05, ALogP 4.46, HBA 7, HBD 1, PSA 116.59, QED 0.18
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: SVXOKXGEZUGFFS-UUOWRZLLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 575.63, ALogP 4.11, HBA 7, HBD 1, PSA 116.59, QED 0.19
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BWHNAQMOABQLDB-BVZFJXPGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 605.15, ALogP 3.45, HBA 8, HBD 1, PSA 137.84, QED 0.22
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)n(C)n1
InChIKey: PDHFGTGPEOIGCF-SBUREZEXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 510.64, ALogP 2.43, HBA 8, HBD 1, PSA 121.52, QED 0.28
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-NBFOKTCDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-WVQRXBFSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-RUINGEJQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-LRHAYUFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-IBYPIGCZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-XPKAQORNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-NBFOKTCDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-WVQRXBFSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 2304 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-CMRZQDLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 1773 nM (pChEMBL 5.75)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-XLJWCVSWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: WGTQOPKMWHLPHY-OZWXPUTRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat DPP2 expressed in african green monkey COS7 cells after 60 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CCCCC4=O)C3)ncn2)cn1
InChIKey: WFQMLNDMSHISPI-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 368.44, ALogP 1.08, HBA 7, HBD 1, PSA 97.47, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O
InChIKey: SMUMZRSAMBQLRE-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.42, ALogP 1.07, HBA 6, HBD 1, PSA 88.24, QED 0.9
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O
InChIKey: BCHZEUXVXZHVAQ-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 0.85, HBA 6, HBD 1, PSA 78.59, QED 0.85
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CCCCC1=O
InChIKey: IGRHEHQIUFOEHV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.4, ALogP 0.25, HBA 7, HBD 1, PSA 91.48, QED 0.82
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: RERVIROBQHWDJL-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.4, ALogP 1.1, HBA 6, HBD 1, PSA 78.59, QED 0.76
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: UOCHFMVPMIYRHJ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.38, ALogP 0.49, HBA 7, HBD 1, PSA 91.48, QED 0.73
Compound (SMILES): Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(F)C2)n1
InChIKey: WIIAQQPQDFVUFY-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.42, ALogP 1.4, HBA 6, HBD 1, PSA 78.59, QED 0.75
Compound (SMILES): Cc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1
InChIKey: MBFRJCJPZMFFMU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 291.74, ALogP 1.31, HBA 3, HBD 2, PSA 99.29, QED 0.66
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3cccc(OC(F)(F)F)c3)cn2)n1
InChIKey: RLIOGLONFBOCIA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.32, ALogP 2.82, HBA 6, HBD 1, PSA 73.97, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2ccn(C)n2)ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: DUTKICDSXNUMBM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.34, ALogP 3.24, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C.[I-]
InChIKey: RVWOHCBHAGBLLT-UHFFFAOYSA-M
Target: Elongation factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13639
Assay: Inhibition of His/GST-tagged eEF2 (unknown origin) preincubated for 15 mins followed by [gamma-33P]ATP addition measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)c2n1
InChIKey: VWGKSBAVRZYWGP-OYHYZBQNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 697.51, ALogP -1.74, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)c2n1
InChIKey: JWZHBTRKRUMAIX-OYHYZBQNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 731.52, ALogP -1.04, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
InChIKey: JGKVLOVOUVLRSP-ULYLSQCDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 673.51, ALogP 0.89, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
InChIKey: HEYCUIPMGIINHR-IWMLSVQMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 709.49, ALogP 1.48, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1
InChIKey: LZOBUTUXJXUMAW-UHFFFAOYSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 6.44, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
InChIKey: DQACSDIFXYEAFK-DRUWVYPFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 552.6, ALogP 3.03, HBA 11, HBD 2, PSA 163.96, QED 0.31
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: ASVWFAVGLYUDFD-PMACEKPBSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.54, ALogP 5.71, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C(N)=O)cc2)c1
InChIKey: PEXNGCNKHRPGFE-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: FMYKWJDOTAPBPQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at rat CXCR3
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 574.5, ALogP 5.38, HBA 5, HBD 1, PSA 51.71, QED 0.41
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KXOXGMSSGWQNPP-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at rat CXCR3
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 588.53, ALogP 5.77, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIKey: LXEUJQNDOXTGHH-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at rat CXCR3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.5, ALogP 4.84, HBA 5, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.79, ALogP 2.63, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: ZFGJERKBORCEBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.38, ALogP 3.03, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OC
InChIKey: NUPODSCCIUNZSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 333.41, ALogP 3.29, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: JMFUODYQAAMVIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 15580 nM (pChEMBL 4.809999942779541)
Descriptors: MW 359.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C(F)(F)F)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: RBMVEUBRPUKTBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.38, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C#N)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: JTVHPFGRRUKYMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.39, ALogP 2.99, HBA 6, HBD 1, PSA 88.42, QED 0.81
Compound (SMILES): C#Cc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OCC
InChIKey: DUBZBFMLYCNCJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 343.4, ALogP 3.1, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIKey: MZFRCQRBHBNGFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.44, ALogP 4.09, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCn2ccnc2)cc1
InChIKey: DIUBLEYZTHWMDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.5, ALogP 3.69, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: IOBZIJYYPWNRQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 430.57, ALogP 4.28, HBA 6, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCC2)cc1
InChIKey: ZWGQEKKQEUZQBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.54, ALogP 3.89, HBA 6, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cc[nH]c12
InChIKey: SJNCXKGDCBKLHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.39, ALogP 3.51, HBA 4, HBD 2, PSA 71.19, QED 0.72
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2nccnc12
InChIKey: PNTONLVXRZCBPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.39, ALogP 2.97, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2ncccc12
InChIKey: YKQSOUXCRZONQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12
InChIKey: YAOWLMDOOICXCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)CN1C(=O)CCc2ccccc21
InChIKey: VYQHPOVDIRILEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.42, ALogP 2.76, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)Nc2scc(C)c2-c2nc(C)n[nH]2)cc1
InChIKey: LXZLCVFQXWMBJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.42, ALogP 3.34, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(-c3ccncc3)cc2)n1
InChIKey: LRMJMUNRVWCGNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.48, ALogP 4.39, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: JXLXJDMNSAFVFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.61, ALogP 4.59, HBA 6, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3nccnc23)n1
InChIKey: UBQAXNUSTYBVJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 364.43, ALogP 3.27, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3ncccc23)n1
InChIKey: YPUXXNJBUOZMOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.45, ALogP 3.88, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: HQBDXBBDGWHRLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.42, ALogP 3.57, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)CN2C(=O)CCc3ccccc32)n1
InChIKey: UNUTTXCETMYXRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.46, ALogP 3.07, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JCKBTQZTGPJTII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.3, ALogP 3.21, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: ZOUZXNPDTXVSEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.85, ALogP 3.1, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: WNRCGOJLZOLSJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.42, ALogP 2.32, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: GLVDZCDUMFNCFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: MYLVKAPPYVXQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1
InChIKey: VINQLWACVZJJIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: IHBXLESUKAAQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: BUCXDWXDBZUFMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: XCGZBGKVXSQTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c(OC)c1OC
InChIKey: YAIIJNQJELUHIO-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 437.24, ALogP 3.77, HBA 6, HBD 2, PSA 102.29, QED 0.5