lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CN1CCCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCCN3)c(O)cc(O)c12
InChIKey: QNBKXTFSOOMMAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.38, ALogP 3.69, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): COc1cc(O)c(C2CCCCN2C)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: XLJBNMLKEZOFPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.33, HBA 5, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: HQEXEBOJLGCDNE-WYUZMBKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2192.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: BIPRZBFRCFOBDQ-KAGUSELOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 2163.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GEJZOQWGZOUEGF-KEINKNNPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 2204.51
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12
InChIKey: LIBPMSGKTCOWCM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.19, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NC(C)C)cc2c1
InChIKey: HRBIDMDBDNPSIQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.28, ALogP 2.24, HBA 3, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KGKLIFKFUPGIEE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.33, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.45
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1
InChIKey: ISMFAIDKRMYKSY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.39, ALogP 3.89, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL (unknown origin) expressed in mouse Ba/F3 cells as cell growth inhibition after 48 hrs by MTT assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 in Wnt-activated human SW480 cells assessed as reduction in canonical Wnt signaling transactivation by Wnt-responsive luciferase reporter assay
Measurement: IC50 = 5213 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 6334 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Binding affinity to N-terminal FLAG tagged beta catenin (134 to 671 residues)/FLAG tagged BCL9 domain 2 (343 to 396 residues) (unknown origin) protein protein interaction assessed as inhibition constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of FLAG tagged human beta-catenin/FLAG-tagged human BCL9 HD2 (343 to 396 residues) expressed in Escherichia coli BL21 protein-protein interaction assessed as inhibition constant by ELISA
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34 (H1N1) infected in HEK293T cells co-transfected with NP/PA/PB1/PB2/pPolI-Flu-ffLuc/pRL-SV40 incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34(H1N1) infected in HEK293T cells incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03431
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34 (H1N1) infected in HEK293T cells co-transfected with NP/PA/PB1/PB2/pPolI-Flu-ffLuc/pRL-SV40 incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03431
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34(H1N1) infected in HEK293T cells incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: NFPHFQIUODNJRD-LEWJYISDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)OC(=O)NCC(=O)CNS(=O)(=O)c1ccccn1
InChIKey: NKGFWSINYBGTKN-OAQYLSRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 567.59, ALogP 3.65, HBA 8, HBD 2, PSA 132.28, QED 0.38
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: KCXVQPRWXYAYNA-HTAPYJJXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 581.62, ALogP 4.04, HBA 8, HBD 2, PSA 132.28, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: QQZSKYDYMQGTTF-UKILVPOCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: LHFHMLNAFKHCBQ-XJKSGUPXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.52, ALogP 2.37, HBA 8, HBD 2, PSA 132.28, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: ZPQUDRGVSRMTTR-QFBILLFUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 547.6, ALogP 3.54, HBA 8, HBD 2, PSA 132.28, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: XHGOLGYGBDIOFD-WIOPSUGQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: GMHBWGMFTPGDOI-UKILVPOCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccncc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: NHFKTEZZOWFJBK-LADGPHEKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 556.69, ALogP 3.59, HBA 9, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: JBXZNIFMTVSEQN-LADGPHEKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 556.69, ALogP 3.59, HBA 9, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: SYBYCMXFKUMMNW-VBKZILBWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 556.47, ALogP 3.82, HBA 8, HBD 2, PSA 132.28, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: CTAIZAPBSQNUAF-WMZHIEFXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 598.55, ALogP 4.99, HBA 8, HBD 2, PSA 132.28, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNC(=O)N1CCOCC1
InChIKey: NHQNWNOSFNNJLZ-UKILVPOCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 595.66, ALogP 4.88, HBA 7, HBD 2, PSA 114.79, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNc1cccc(F)n1
InChIKey: AIBOMLIMFLTQOS-LADGPHEKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 577.62, ALogP 6.48, HBA 7, HBD 2, PSA 98.14, QED 0.19
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BUDIJDXJWOVXRJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.73, ALogP 5.01, HBA 7, HBD 1, PSA 100.04, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
InChIKey: PUHDBKGWNNZTBP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.61, ALogP 4.08, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)(C)C)CC2)cc1
InChIKey: ZYKVSIDVBIFMGD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccncc3)CC2)cc1
InChIKey: LYGIRBLDUCXHDY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(CC)CC)CC2)cc1
InChIKey: RCCBHNFHHCGOQM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CC3CCCCC3)CC2)cc1
InChIKey: DKLKUPISRVEUAG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 526.68, ALogP 2.36, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCN3CCOCC3)CC2)cc1
InChIKey: KAWCOVYOZMDLKQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 543.66, ALogP 0.11, HBA 9, HBD 2, PSA 142.55, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)CN3CCOCC3)CC2)cc1
InChIKey: IYSKDTAJMOMROJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 557.69, ALogP 0.5, HBA 9, HBD 2, PSA 142.55, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CC3)CC2)cc1
InChIKey: HQGORWGMKQFFGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.57, ALogP 0.94, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCC3)CC2)cc1
InChIKey: VGMJDHAFWAQDDY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.62, ALogP 1.72, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCCC3)CC2)cc1
InChIKey: KVLYVSHQXNTARE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 512.65, ALogP 2.11, HBA 7, HBD 2, PSA 130.08, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccccn3)CC2)cc1
InChIKey: WHUGMPJJQOVPAC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 443.53, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccncc3)CC2)cc1
InChIKey: VRQPNJFSKYEBCN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 443.53, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4o3)CC2)cc1
InChIKey: XWVXWDVYQZEQBA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.55, ALogP 2.8, HBA 8, HBD 2, PSA 121.97, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4n3C)CC2)cc1
InChIKey: GFRCZBUEHADXTC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 496.59, ALogP 2.54, HBA 8, HBD 2, PSA 113.76, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIKey: BIGQJQKSDHOEOM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 525.61, ALogP 1.44, HBA 9, HBD 2, PSA 156.11, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIKey: UHWQCCAGEXNQTH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 538.65, ALogP 1.19, HBA 9, HBD 2, PSA 147.9, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1
InChIKey: XAISFEMYYICOMZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.62, ALogP 0.88, HBA 9, HBD 2, PSA 147.9, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: JOILTJHUYYDODY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 547.08, ALogP 2.55, HBA 8, HBD 2, PSA 130.08, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)cc1
InChIKey: PRHFUFABVIQNBK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 581.52, ALogP 3.21, HBA 8, HBD 2, PSA 130.08, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3nc(C)sc3C)CC2)cc1
InChIKey: LNLWALQGRPVSTA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 541.67, ALogP 1.91, HBA 9, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: MGIMQKIBRRRYRM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 473.57, ALogP 0.26, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCOCC3)CC2)cc1
InChIKey: DUPLEMOAJXTDKP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.61, ALogP 0.03, HBA 8, HBD 2, PSA 142.55, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: UFEAOVWYWYBIFX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 513.64, ALogP 1.18, HBA 7, HBD 2, PSA 133.32, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIKey: GGDBCZZATDMWMQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.61, ALogP 0.79, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCN(C(C)=O)CC3)CC2)cc1
InChIKey: WUVJCBZUUQXYIT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 556.66, ALogP -0.14, HBA 8, HBD 2, PSA 153.63, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@H]3COC)CC2)cc1
InChIKey: IASRCCATUJITDX-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 543.66, ALogP 0.81, HBA 8, HBD 2, PSA 142.55, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@@H]3CO)CC2)cc1
InChIKey: LOOGWNWWNBNMRC-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 529.64, ALogP 0.15, HBA 8, HBD 3, PSA 153.55, QED 0.23
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3c(Cl)cncc3Cl)CC2)cc1
InChIKey: FGPWEPZCTGVLNA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 526.44, ALogP 3.35, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIKey: IDHBZDJZPPEMGC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.43, ALogP 2.99, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): CC(=O)Nn1c(S)nnc1Cc1csc(NC(=O)CCl)n1
InChIKey: IHAMJGIELRREMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.83, ALogP 0.88, HBA 8, HBD 3, PSA 101.8, QED 0.55
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2NC(C)=O)cs1
InChIKey: UERHZBRVJFZGJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.38, ALogP 0.66, HBA 8, HBD 3, PSA 101.8, QED 0.72
Compound (SMILES): CC(=O)Nn1c(S)nnc1Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: OIZWDVROSJCXER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.45, ALogP 1.96, HBA 8, HBD 3, PSA 101.8, QED 0.59
Compound (SMILES): CC(=O)Nn1c(S)nnc1Cc1csc(NCCC(=O)O)n1
InChIKey: SBQWVNFVARONDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.41, ALogP 0.59, HBA 9, HBD 4, PSA 122.03, QED 0.54
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCC(=O)O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: DMGFZUJASYYJLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 848.98, ALogP 4.26, HBA 18, HBD 6, PSA 261.13, QED 0.05
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O
InChIKey: WYDFLIFFODTBQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 705.66, ALogP 2.34, HBA 16, HBD 4, PSA 203.6, QED 0.08
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(C)=O)n2NC(C)=O)cs1
InChIKey: XIJUQWYHULMNJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 636.77, ALogP 1.9, HBA 16, HBD 4, PSA 203.6, QED 0.13
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O
InChIKey: WWNYYKFWFGFOAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 760.91, ALogP 4.49, HBA 16, HBD 4, PSA 203.6, QED 0.09
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O
InChIKey: OGVUFJDFXLGOBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 696.82, ALogP 1.76, HBA 18, HBD 6, PSA 244.06, QED 0.06
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC#N
InChIKey: XINSIGOHVDSHMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.86, ALogP 1.21, HBA 9, HBD 2, PSA 125.59, QED 0.54
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(C)=O)cs1
InChIKey: ANHREWRCDHYDAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.42, ALogP 0.99, HBA 9, HBD 2, PSA 125.59, QED 0.74
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC#N
InChIKey: COTHGGLFZPNMEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.49, ALogP 2.28, HBA 9, HBD 2, PSA 125.59, QED 0.57
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC#N
InChIKey: RDBUFKOOCORRHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.44, ALogP 0.92, HBA 10, HBD 3, PSA 145.82, QED 0.54
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O
InChIKey: ADSYPQPXPUTJCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.89, ALogP 0.86, HBA 10, HBD 2, PSA 128.1, QED 0.37
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O
InChIKey: PVCCOICYYRDEPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 384.44, ALogP 0.64, HBA 10, HBD 2, PSA 128.1, QED 0.53
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O
InChIKey: VHHGAKUAIUOQSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.51, ALogP 1.93, HBA 10, HBD 2, PSA 128.1, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O
InChIKey: FXBHGLNIIVGSSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.47, ALogP 0.57, HBA 11, HBD 3, PSA 148.33, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: DAFPGIVZPJVMTQ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of VCAM binding to integrin alpha4beta1 by human whole blood assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 534.23, ALogP 6.94, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NN
InChIKey: DMGIJRJGSKIPRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.89, ALogP -0.33, HBA 10, HBD 4, PSA 156.92, QED 0.15
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(C)=O)cs1
InChIKey: FHBXTMDDIRIZEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.45, ALogP -0.54, HBA 10, HBD 4, PSA 156.92, QED 0.21
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NN
InChIKey: MMALMDVPDVEEIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 446.52, ALogP 0.75, HBA 10, HBD 4, PSA 156.92, QED 0.17
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NN
InChIKey: UGZKQEQKKSESBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.47, ALogP -0.62, HBA 11, HBD 5, PSA 177.15, QED 0.15
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: SCIZHLJXWBFITA-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 651.81, ALogP 2.83, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNKQDBMEOMZSGP-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.74, ALogP 2.01, HBA 6, HBD 5, PSA 153.86, QED 0.17
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: LRLJIVMILJUGBU-ZYADHFCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 679.86, ALogP 3.44, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBEKHMJUJBBTHM-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 639.8, ALogP 2.63, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: ILJAICMRHMTKBM-ZQWQDMLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 718.9, ALogP 3.93, HBA 6, HBD 6, PSA 155.66, QED 0.09
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPLKRVKGYGQWKN-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 678.83, ALogP 3.11, HBA 6, HBD 6, PSA 169.65, QED 0.11
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: LRTMETRSFGLQOB-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of DAMGO-induced effect on myenteric plexus longitudinal muscle contractions
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 522.69, ALogP 2.96, HBA 6, HBD 6, PSA 122.72, QED 0.12
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N(CCC)c1cnc(N(CCC)C(=O)[C@H](Cc2c(C)cc(O)cc2C)NCC=C)c(=O)[nH]1
InChIKey: NWDZARLHJWJMPM-LQJZCPKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 672.87, ALogP 4.67, HBA 8, HBD 5, PSA 150.89, QED 0.12
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(C)=O
InChIKey: GWUNVPRNYCHCSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.93, ALogP -0.15, HBA 10, HBD 4, PSA 160, QED 0.24
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O
InChIKey: LPGJKZZMPXMBSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 426.48, ALogP -0.37, HBA 10, HBD 4, PSA 160, QED 0.34
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(C)=O
InChIKey: MQDKHEUOUBFIJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 488.56, ALogP 0.93, HBA 10, HBD 4, PSA 160, QED 0.27
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O
InChIKey: DROYSTDUOMEFHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.51, ALogP -0.44, HBA 11, HBD 5, PSA 180.23, QED 0.23
Compound (SMILES): CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: XFKCRUQXXNLAAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(C)=O)cs1
InChIKey: KSPPPMUBZRREPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.56, ALogP 0.93, HBA 10, HBD 4, PSA 160, QED 0.27