lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(C[C@H](NCOCc2ccccc2)C(=O)O)cc1
InChIKey: YTYSTYWHKYYHFG-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 354.41, ALogP 2.57, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC)CC
InChIKey: QHJFWQADHXQXKQ-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.5, ALogP 2.62, HBA 4, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1
InChIKey: HGLGZIJXALQEFZ-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.48, ALogP 1.61, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1
InChIKey: JWZGDCVVSRAFCT-IBGZPJMESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.51, ALogP 2.77, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: VXVQQCCBNJJIAL-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.48, ALogP 2.38, HBA 4, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC1
InChIKey: XJLHOPOZHPMFOO-KRWDZBQOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.45, ALogP 1.99, HBA 4, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCCC1
InChIKey: SGJDPRUZKUZTBB-FQEVSTJZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.53, ALogP 3.16, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(F)(F)CC1
InChIKey: KUXSHWPWVWCPLO-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.49, ALogP 3.01, HBA 4, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: LAKUCSBODATRPQ-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.52, ALogP 3.3, HBA 4, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: KIXPGDKIFBCUEN-VWLOTQADSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of coagulation factor 13a
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.61, ALogP 4.16, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C)CC1
InChIKey: IOYOVQMNXGBNRG-IBGZPJMESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.52, ALogP 1.53, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: KYVYJVRZPFRADU-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95932
Assay: Inhibition of transglutaminase 6
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 513.04, ALogP 3.76, HBA 5, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2cc(Cl)ccc2OC)CC1
InChIKey: JSCRYHCVFDSLDH-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 543.06, ALogP 3.76, HBA 6, HBD 2, PSA 100.21, QED 0.31
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: PPQGEKONFFGRHB-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 528.65, ALogP 4.26, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: SGAVULBMEQPVHG-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.58, ALogP 2.5, HBA 6, HBD 2, PSA 103.87, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: NUNGLKIUBOOREC-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 493.61, ALogP 2.81, HBA 6, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1
InChIKey: BFMPBMIAPHFYPX-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 493.61, ALogP 2.81, HBA 6, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: CHBGFJGPONGTEB-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.58, ALogP 3.52, HBA 6, HBD 2, PSA 103.87, QED 0.33
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIKey: OWDSSINHZRXMBO-SFHVURJKSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of coagulation factor 13a
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.53, ALogP 2.21, HBA 6, HBD 3, PSA 122.83, QED 0.26
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TXGDHOVGNMTCSP-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.37, ALogP 1.84, HBA 4, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): C=CC(=O)NCCCC[C@@H](CO)NC(=O)OCc1ccccc1
InChIKey: CAWPFXMOJFRUEA-HNNXBMFYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 320.39, ALogP 1.75, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): C=CC(=O)NCCCCCNC(=O)OCc1ccccc1
InChIKey: VGZCCKMXSWVOGT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 290.36, ALogP 2.39, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OC)C(=O)O
InChIKey: BBPUQNWNUFYFEW-QMMMGPOBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 258.27, ALogP 0.27, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O
InChIKey: QVCWIYHEXCIUPU-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.82, ALogP 2.49, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1C(F)(F)F)C(=O)O
InChIKey: ZFRYTRBIBPYIIA-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.37, ALogP 2.86, HBA 4, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: KMBMZEKBZIISBF-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.37, ALogP 2.86, HBA 4, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: KJUJTNMZNLREMQ-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 402.37, ALogP 2.86, HBA 4, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: MLCQVKIBLCHNPF-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 379.37, ALogP 1.75, HBA 6, HBD 3, PSA 147.87, QED 0.23
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)O
InChIKey: QEURFIWUAOIXSG-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.36, ALogP 1.98, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc(C)cc1)C(=O)O
InChIKey: YDRIQELHIYRYJA-HNNXBMFYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.4, ALogP 2.15, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc(CCCC)cc1)C(=O)O
InChIKey: YUKCCHCQFUETDD-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.48, ALogP 3.18, HBA 4, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIKey: DXJKUBDYLQGAFL-KRWDZBQOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.48, ALogP 3.14, HBA 4, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1c(F)cccc1F)C(=O)O
InChIKey: QFLCACRURLJEMR-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.35, ALogP 2.12, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1cccc2ccccc12)C(=O)O
InChIKey: GTKDWJXRABFIEX-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.43, ALogP 2.99, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc2ccccc2c1)C(=O)O
InChIKey: LJXMUWHMGUIHQQ-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 384.43, ALogP 2.99, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)C
InChIKey: LCNARGLVPOTDBQ-INIZCTEOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.44, ALogP 1.84, HBA 4, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): COc1ccc(-n2ncc3ccc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)cc1
InChIKey: LZQFMCFJCXQTTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.54, ALogP 3.93, HBA 8, HBD 1, PSA 67.68, QED 0.48
Compound (SMILES): CC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cccc3cncc(C)c23)CN1
InChIKey: KAAADIFKRHNJHA-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.46, ALogP 0.69, HBA 5, HBD 3, PSA 100.19, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccc(Cl)s1
InChIKey: SILDFGYFAMVRIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.84, ALogP 4.56, HBA 4, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1nccs1
InChIKey: BVWDZGYFZWZIGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.39, ALogP 3.3, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccccn1
InChIKey: QLAGTTKXNSYXDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 342.36, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1cccnc1
InChIKey: YZMILJYUFDHJAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.36, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccc(F)cc1
InChIKey: RSHXRVOZRSQOPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.36, ALogP 3.98, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1
InChIKey: QLHZSKPUKCTNCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.82, ALogP 4.5, HBA 3, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]c2=O)cc1
InChIKey: REWKBTXQKJGFMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.4, ALogP 3.85, HBA 4, HBD 2, PSA 84.08, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)C1CCCCC1
InChIKey: DBBVGZKEJUDYAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 4.11, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NCc1cccs1
InChIKey: FMYGLVONGBAMMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.26, HBA 4, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NCc1ccccc1
InChIKey: CZCLEQLRICNVOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.2, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1ccccc1NCc1ccccn1
InChIKey: QUKFWKFKTLOOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.38, ALogP 3.6, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
InChIKey: JAEFLVKCBWNJSP-UXBLZVDNSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.33, ALogP 1.42, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
InChIKey: IJQSAWQFPLEJDM-YRNVUSSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.36, ALogP 1.81, HBA 3, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: ZLQJDJQLZWACEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.43, ALogP 2.6, HBA 4, HBD 2, PSA 63.13, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: HRVBHCYNMJPPFC-LFIBNONCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 352.42, ALogP 2.52, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: HZAXPAVWXGQQOJ-SFQUDFHCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 366.44, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: OOVHJLRKNMLIQQ-QGOAFFKASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 378.45, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: IZPKBOCWCKUXSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 417.28, ALogP 2.94, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1Cl
InChIKey: BVNLODZNYSUPTH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 402.86, ALogP 2.84, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CC(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: WXIWIRRZLBKBAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 274.35, ALogP 1.72, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): COc1ccc2c(C=C3C(=O)NC(=S)NC3=O)cccc2c1
InChIKey: HNBLDVOULRZFLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 312.35, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: MWERUFOPKZUFNX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)NC1=S
InChIKey: NASLGRREAVKNNT-FMIVXFBMSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.28, ALogP 4.07, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN(C)C12CC3CC(CC(C3)C1)C2
InChIKey: WDAORISNIKINDU-DJPSOOTJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 353.51, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1
InChIKey: WDBLHIYRGWVIPR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2* nAChR in rat forebrain after 4 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 2.04, HBA 6, HBD 1, PSA 69.41, QED 0.88
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: JUWUZLUBIRHYMM-LBPRGKRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: CIUATZJWGJGLPW-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of human CK1-gamma2 in HEK293 cells assessed as inhibition of doxcycline-induced LRP6 phosphorylation after 2 hrs by electrochemiluminescence analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.4, ALogP 2.98, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PVVJMBBQASQRAX-QPJJXVBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.38, ALogP 3.08, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PRPGMEHVPYNUSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 366.4, ALogP 2.69, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VUVUREKZWANTPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 349.39, ALogP 2.38, HBA 5, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): COc1cnc(Nc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KEEOFKPCOCGLAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.37, ALogP 2.51, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): COc1cnc(OCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: AECVPUDXLSQNOL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(Oc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: RSGFGKYUTXQOFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 336.35, ALogP 2.56, HBA 5, HBD 2, PSA 89.13, QED 0.76
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VGNSQEJXQARLLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KNGBZHZRBXFQLV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.41, ALogP 3.3, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KPGMXAQTPURKMK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.38, ALogP 3.09, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: BIDPCEXNMCKHCG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: GMIKNOQZLHKCFH-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: WYOFSHLAFWJJAZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.41, ALogP 3.4, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: FVNNTRZFDXTUGO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.4, ALogP 3.54, HBA 4, HBD 2, PSA 76.24, QED 0.69
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
InChIKey: VPXSNNQNVYWAFZ-UPVQGACJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 485.59, ALogP 2.79, HBA 7, HBD 2, PSA 110.73, QED 0.58
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
InChIKey: RNHAKLDOIWFCAG-AHWVRZQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 484.6, ALogP 3.39, HBA 6, HBD 2, PSA 97.84, QED 0.58
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O
InChIKey: SNZQBBATMLGADX-VVUVUVSISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase (unknown origin)
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.68, ALogP 6.5, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: ZNDCXCGTAALLTP-DKYKKQJNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase (unknown origin)
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.69, ALogP 6.72, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: SAZFHNNKAYSDKP-MTDMGVMMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.68, ALogP 5.9, HBA 4, HBD 2, PSA 91.67, QED 0.47
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: PIYDNEWDZZFKKO-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.63, ALogP 4.8, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@@H](C)N(CC[C@H](NC(=O)C2CCC2)c2ccccc2)[C@@H](C)C1
InChIKey: RIRFFSAFKTYPCV-PJTSNVSCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.65, ALogP 5.81, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: ALDSFVOFVJGKIF-DEOSSOPVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.6, ALogP 5.03, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: XZCJCPMLMYYDQU-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.63, ALogP 5.56, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: XZCJCPMLMYYDQU-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.63, ALogP 5.56, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1nc2ccccc2n1C1CN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)C1
InChIKey: MSPLUIUYICJRLA-QFIPXVFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 4.25, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): Cc1nc2ccccc2n1C1[C@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]12
InChIKey: ABQNQYIWXKWYGD-CAQDGQBVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.58, ALogP 4.5, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): Cc1nc2ccccc2n1C1(C)CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: LKGIWTVSYFHATA-DEOSSOPVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.62, ALogP 5.2, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CSC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: FMZALRQZQUKSDO-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 488.7, ALogP 5.51, HBA 5, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: PIYDNEWDZZFKKO-SSUZURRFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 receptor
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.63, ALogP 4.8, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): Cn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2
InChIKey: AGLKQNJMUAORON-HYXAFXHYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Antagonist activity at CHT1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 298.39, ALogP 3.97, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O
InChIKey: XWHHHOXGPJZCNQ-GUFCLIDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at ghrelin receptor assessed as inhibition of ghrelin-induced Ca2+ release by cell based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.69, ALogP 1.68, HBA 6, HBD 4, PSA 120, QED 0.46
Compound (SMILES): N#CCNc1nc(Nc2ccccc2)ncc1Br
InChIKey: PVGISXUMPLSTOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.15, ALogP 2.92, HBA 5, HBD 2, PSA 73.63, QED 0.85
Compound (SMILES): CCCN(c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccc(F)cc2)c1)S(C)(=O)=O
InChIKey: CBQWVCKBPKQBPJ-IIMAJNMQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 569.7, ALogP 4.5, HBA 6, HBD 2, PSA 118.8, QED 0.31
Compound (SMILES): CCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: MWKXYRJSVHPPLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.43, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: UBHBDSABSVVUTP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.45, ALogP 3.72, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CC(C)CCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: UCUWDJGEWJWQOY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.48, ALogP 3.97, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)(F)F)(Cc2ccccc2)C(=O)N1
InChIKey: FUYXUEFCWRUMHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.4, ALogP 3.87, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: BGJNPKHDPBUJSP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: YXQWYGVDVQBPGA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.48, ALogP 3.73, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(C)C)C(=O)NC(=O)NC2=O)cc1
InChIKey: JSEADFAWCUECMR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.51, ALogP 3.98, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(F)(F)F)C(=O)NC(=O)NC2=O)cc1
InChIKey: GISWZMJMNJMSEO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.42, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCCN2CCN(C)CC2)nc2ccccc12
InChIKey: KVIAKNCTDSRGFW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in cell free system after 1 min by TRAP-LIG assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 524.11, ALogP 4.28, HBA 7, HBD 2, PSA 76.63, QED 0.36
Compound (SMILES): CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CN2CCN(C)CC2)nc2ccccc12
InChIKey: YSZADHNHUXEXFE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in cell free system after 1 min by TRAP-LIG assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 496.06, ALogP 3.5, HBA 7, HBD 2, PSA 76.63, QED 0.44
Compound (SMILES): CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCN2CCN(C)CC2)nc2ccccc12
InChIKey: MLSPZNRSNWZEIG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in cell free system after 1 min by TRAP-LIG assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 510.09, ALogP 3.89, HBA 7, HBD 2, PSA 76.63, QED 0.4
Compound (SMILES): N[C@@H]1C(=C(F)F)CC[C@@H]1C(=O)O
InChIKey: PJSNEDZYDBCQQO-CRCLSJGQSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inactivation of GABA-AT in rat brain homogenate
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 177.15, ALogP 0.96, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): C=CC[C@@H]1O[C@@H](C(=O)NCc2ccc(CNC(=O)[C@H]3O[C@H](CC=C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3cn([C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)cc2)[C@H](OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: WZIAKGWJNVVKGP-LHXANFIRSA-N
Target: Galectin-3 (SINGLE PROTEIN), Gallus gallus
UniProt: A4GTP0
Assay: Inhibition of binding of biotinylated chicken galectin-3 to surface immobilized asialofetuin by solid phase assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1707.8
Compound (SMILES): O=C1NCc2ccc(cc2)CNC(=O)[C@@H]2O[C@@H](C/C=C/C[C@H]3O[C@H]1[C@@H](OCc1cn([C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1
InChIKey: BPDJHNGZCMLPJS-WYIBJRIXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Gallus gallus
UniProt: A4GTP0
Assay: Inhibition of binding of biotinylated chicken galectin-3 to surface immobilized asialofetuin by solid phase assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1679.74
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](n3cc(-c4ccc(-c5cn([C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)nn5)cc4)nn3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: JVLYNQSDFXWRCF-CPGAUQLISA-N
Target: Galectin-3 (SINGLE PROTEIN), Gallus gallus
UniProt: A4GTP0
Assay: Inhibition of binding of biotinylated chicken galectin-3 to surface immobilized asialofetuin by solid phase assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 860.78, ALogP -8.2, HBA 26, HBD 14, PSA 400.02, QED 0.08
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: USLGUOXMEINOEY-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.37, ALogP 4.39, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: DNLKEYDSXUTYLC-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.37, ALogP 3.94, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): Nc1ccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c(C(=O)O)c1
InChIKey: TYLKNQRYYQGQQH-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.35, ALogP 3.43, HBA 4, HBD 3, PSA 109.49, QED 0.49
Compound (SMILES): Nc1ccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)cc1C(=O)O
InChIKey: KMCLHHLSAJFNEG-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.35, ALogP 3.43, HBA 4, HBD 3, PSA 109.49, QED 0.49