lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Cl)c2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIKey: LAQCSRGXBUKEBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 477.95, ALogP 5.37, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: ROHLJLDKQKDXCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.53, ALogP 4.73, HBA 5, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIKey: NMBDPKCCDHOQJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.53, ALogP 4.73, HBA 5, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1
InChIKey: JHSLPTCUHOABKG-ZDCRTTOTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 719.86, ALogP 3.64, HBA 7, HBD 4, PSA 157.46, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1
InChIKey: HTFXBFQTZJSOMM-AFEGWXKPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 717.89, ALogP 4.8, HBA 6, HBD 4, PSA 148.23, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1
InChIKey: KZXYTVVPFXXDEN-IMKBVMFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 747.91, ALogP 3.17, HBA 8, HBD 5, PSA 168.46, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1
InChIKey: PQFLMULITHPQHK-FSEITFBQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 775.97, ALogP 3.81, HBA 8, HBD 5, PSA 168.46, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1
InChIKey: NJDLLZRQAZRBKS-IMKBVMFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 746.93, ALogP 2.96, HBA 8, HBD 4, PSA 151.47, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1
InChIKey: GOKZRFOCXQLJPE-QMOZSOIISA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 666.8, ALogP 3.29, HBA 7, HBD 3, PSA 141.67, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1
InChIKey: RMOMSNXACVOHHH-GCRSFRQPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 664.82, ALogP 4.44, HBA 6, HBD 3, PSA 132.44, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIKey: UEBADBGZUOFRRU-HNJBERQJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 720.89, ALogP 4.39, HBA 6, HBD 4, PSA 145.1, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIKey: HBWWWEUVHSVZIM-NHXLNYOLSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 718.92, ALogP 5.55, HBA 5, HBD 4, PSA 135.87, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIKey: WRZWTZCKHFDTRH-PBTFQSKJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 748.94, ALogP 3.92, HBA 7, HBD 5, PSA 156.1, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIKey: WGMGYVZPYVVDDF-DUIJGEPASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 776.99, ALogP 4.56, HBA 7, HBD 5, PSA 156.1, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIKey: JYQNJBYCZVIZPS-AKQLPAHTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 747.96, ALogP 3.71, HBA 7, HBD 4, PSA 139.11, QED 0.17
Compound (SMILES): COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2COc2ccc(F)cc2)CC1
InChIKey: AGCVFRJXTWWEKP-KBJONWADSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 790.98, ALogP 4.35, HBA 8, HBD 4, PSA 162.17, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1
InChIKey: YEBVUXKPMXBUMH-MCEBTLFFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 667.82, ALogP 4.04, HBA 6, HBD 3, PSA 129.31, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1
InChIKey: XQHUCLCLNDQXPH-BBXFGWPUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 665.85, ALogP 5.19, HBA 5, HBD 3, PSA 120.08, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1
InChIKey: VIWXLZMTBBURJD-OXSNFKKISA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 723.93, ALogP 4.21, HBA 7, HBD 4, PSA 140.31, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1
InChIKey: DQCLUQFCIFFFCW-GCWKJIDRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 694.89, ALogP 3.36, HBA 7, HBD 3, PSA 123.32, QED 0.25
Compound (SMILES): COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCC[C@H]2COc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: FIOIIRFXJBRKNO-OMPCMIHXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 737.91, ALogP 4, HBA 8, HBD 3, PSA 146.38, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIKey: IPOPOZZXEMGNDY-BBXFGWPUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 681.85, ALogP 3.91, HBA 6, HBD 3, PSA 129.31, QED 0.26
Compound (SMILES): COc1ccc(OC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCC2)cc1
InChIKey: NYRARYNPONJLSK-RONNFESSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 691.91, ALogP 4.93, HBA 6, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1
InChIKey: PGATXXBDLQVTFX-AWCRTANDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 592.79, ALogP 4, HBA 5, HBD 5, PSA 131.67, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1
InChIKey: ZCXXOMMLUPBQQC-QKDODKLFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 575.71, ALogP 3.83, HBA 6, HBD 5, PSA 141.57, QED 0.17
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: JFJKNDANYYIWDV-OQLLNIDSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay
Measurement: EC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 243.26, ALogP 2.96, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: VYJNYSBKIQUCBW-LZYBPNLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 261.25, ALogP 3.1, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): CC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: IVYBPZBZTKMEIM-GHRIWEEISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.28, ALogP 3.49, HBA 4, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): CC(C)(C)n1nnc([C@H](CCCNC(=N)CCl)NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: DIOMRRQEFJDBMC-FQEVSTJZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z183
Assay: Inhibition of PAD4 in C57BL/6 mouse bone marrow neutrophils assessed as inhibition of PMA-stimulated neutrophil extracellular trap formation preincubated for 30 mins followed by PMA stimulation measured after 3 to 4 hrs by DNA/neutrophil elastase overlap assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.01, ALogP 4.15, HBA 6, HBD 3, PSA 108.58, QED 0.19
Compound (SMILES): O=c1[nH]c(-c2ccccc2F)cs1
InChIKey: WPBUAOKGWQBCMU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 2.24, HBA 2, HBD 1, PSA 32.86, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CCCC3)c2)cs1
InChIKey: YNSRHWKJAMIAPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.43, ALogP 2.32, HBA 4, HBD 2, PSA 79.03, QED 0.91
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CC3)c2)cs1
InChIKey: RUBJBVODKLGFHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.37, ALogP 1.54, HBA 4, HBD 2, PSA 79.03, QED 0.9
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CCCCC3)c2)cs1
InChIKey: NSPITMCLSIFHJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 338.45, ALogP 2.71, HBA 4, HBD 2, PSA 79.03, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(-c3csc(=O)[nH]3)c2)cc1
InChIKey: YEBXICHCIFFBQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.91, HBA 5, HBD 2, PSA 88.26, QED 0.73
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2cccc(-c3csc(=O)[nH]3)c2)cc1
InChIKey: BMBPNVJVDLJELX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.42, ALogP 2.49, HBA 5, HBD 3, PSA 105.05, QED 0.63
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)Nc3ccon3)c2)cs1
InChIKey: JPOMCFXGFBNVPH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 323.36, ALogP 1.89, HBA 6, HBD 2, PSA 105.06, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)cs1
InChIKey: BSLOWKSVMOVRQN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.58, HBA 4, HBD 2, PSA 79.03, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NCCc3cccs3)c2)cs1
InChIKey: GUYFKFRIONOIHJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 2.69, HBA 5, HBD 2, PSA 79.03, QED 0.7
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NCC3CCCO3)c2)cs1
InChIKey: QYWKGQPBWHNXDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.43, ALogP 1.56, HBA 5, HBD 2, PSA 88.26, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CCOC3)c2)cs1
InChIKey: NEGOGIBZFLFGTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.4, ALogP 1.17, HBA 5, HBD 2, PSA 88.26, QED 0.88
Compound (SMILES): Cc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: MTOSVKVJWUSOTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.45, ALogP 2.63, HBA 4, HBD 2, PSA 79.03, QED 0.9
Compound (SMILES): COc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: DVKHBOWZIKQGJM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.45, ALogP 2.33, HBA 5, HBD 2, PSA 88.26, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2)cs1
InChIKey: PBWTZCXFWIEPCV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.87, ALogP 2.98, HBA 4, HBD 2, PSA 79.03, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(F)c(S(=O)(=O)NC3CCCC3)c2)cs1
InChIKey: QHJIFVODZVWWOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.42, ALogP 2.46, HBA 4, HBD 2, PSA 79.03, QED 0.9
Compound (SMILES): Nc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: IHFRTJBVIMIQHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.44, ALogP 1.91, HBA 5, HBD 3, PSA 105.05, QED 0.74
Compound (SMILES): COCC(=O)Nc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: LCXBOUOSIPCHFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.51, ALogP 1.91, HBA 6, HBD 3, PSA 117.36, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1)C1CC1
InChIKey: JBEALEADKQIFAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.52, ALogP 2.67, HBA 5, HBD 3, PSA 108.13, QED 0.68
Compound (SMILES): O=c1[nH]c(-c2cc(Br)cc(S(=O)(=O)NC3CCCC3)c2)cs1
InChIKey: VSBWGFYOUWSMFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.32, ALogP 3.09, HBA 4, HBD 2, PSA 79.03, QED 0.82
Compound (SMILES): Cc1c(Br)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: CGVZMKABKWWTHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.35, ALogP 3.4, HBA 4, HBD 2, PSA 79.03, QED 0.8
Compound (SMILES): Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1
InChIKey: LPNPZTHMHNYJHJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.44, ALogP 1.91, HBA 5, HBD 3, PSA 105.05, QED 0.74
Compound (SMILES): Cc1c(N)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: BMXFOLOGRGMELZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.47, ALogP 2.21, HBA 5, HBD 3, PSA 105.05, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1
InChIKey: OLJJIVPNEQZRJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.52, ALogP 2.67, HBA 5, HBD 3, PSA 108.13, QED 0.68
Compound (SMILES): Cc1c(NC(=O)C2CC2)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: ZUYKWGRBKBMFSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.54, ALogP 2.98, HBA 5, HBD 3, PSA 108.13, QED 0.67
Compound (SMILES): CCCC(=O)Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1
InChIKey: PPBRQXXICTVWPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.53, ALogP 3.06, HBA 5, HBD 3, PSA 108.13, QED 0.65
Compound (SMILES): CCCC(=O)Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1C
InChIKey: NUEYUQNAYOYDMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 423.56, ALogP 3.37, HBA 5, HBD 3, PSA 108.13, QED 0.63
Compound (SMILES): O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)c1cccs1
InChIKey: ZPRRAHRIDMLJKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.58, ALogP 3.64, HBA 6, HBD 3, PSA 108.13, QED 0.53
Compound (SMILES): Cc1c(NC(=O)c2cccs2)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
InChIKey: NWFQYVATODQHCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.61, ALogP 3.95, HBA 6, HBD 3, PSA 108.13, QED 0.51
Compound (SMILES): CNc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1C
InChIKey: KIEUYMUJJNEEPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.5, ALogP 2.67, HBA 5, HBD 3, PSA 91.06, QED 0.76
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: QHZNUKRFNISMNQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.42, ALogP 3.86, HBA 3, HBD 4, PSA 98.91, QED 0.55
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cnc34)cc2)c1
InChIKey: VLYDPEDQCRENCR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 415.46, ALogP 3.8, HBA 5, HBD 4, PSA 124.69, QED 0.39
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1
InChIKey: BGMKXJZEZDOVJP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C
InChIKey: JYIXNUGPDHTKQF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 5.02, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(C(F)(F)F)c3)c12
InChIKey: JGDRFWLBVSZDEI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 496.49, ALogP 5.73, HBA 4, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12
InChIKey: RQNWXGYUSGVYME-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 446.49, ALogP 4.85, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(OCCN(C)C)c3)c12
InChIKey: YHPJIZMLBPMBAN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 7083 nM (pChEMBL 5.150000095367432)
Descriptors: MW 515.62, ALogP 4.66, HBA 6, HBD 4, PSA 124.27, QED 0.26
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: SMMFXIYWMJSZLD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 2358 nM (pChEMBL 5.630000114440918)
Descriptors: MW 343.39, ALogP 4.58, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: LJVJBPUZSHCEND-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 5421 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.38, ALogP 4.72, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIKey: NQYCZCPRZMAAML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 6652 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: ANUHPBBZWFHDNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 2572 nM (pChEMBL 5.590000152587891)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: CAFZZJQYJOMPAV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4nccs4)cc3)c12
InChIKey: ZEMZYSDKPKMAQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.41, ALogP 4.03, HBA 5, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccn4)cc3)c12
InChIKey: CFQFFHHUKUCBGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN4CCCC4)c4ccccc4)cc3)c12
InChIKey: NTMIJBSSPXRUMN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.55, ALogP 5.07, HBA 4, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4F)cc3)c12
InChIKey: JZEWYKHHCPIPDI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(F)c4)cc3)c12
InChIKey: BKGOFXXTVLRSBJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12
InChIKey: FCMRBYJIHLJQSI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12
InChIKey: ZYMWDMDUXLTZON-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12
InChIKey: VUTKLNPFXCDBAP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)cc3)c12
InChIKey: JCTYQNFVGRNXDM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIKey: APKDACACJQNRMB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: UZLBPADXEZMDBH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: ORBGUTWDZNLYOS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIKey: XSFHUPCPTPMEMU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: PNAOPOALRFDVMT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: AIEHRBYQUAJZPW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1ccc(N(CCN)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: NXMSNDXZBDENPU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.49, ALogP 3.94, HBA 5, HBD 3, PSA 109.16, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)cc3)c12
InChIKey: QUHRFRHRDAUQSR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.9, ALogP 4.58, HBA 4, HBD 3, PSA 99.93, QED 0.44
Compound (SMILES): COc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: IFMNGABKTBLAQL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 444.54, ALogP 4.54, HBA 5, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)cc3)c12
InChIKey: WWYAUPBFCWGYGX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.96, ALogP 5.19, HBA 4, HBD 2, PSA 77.15, QED 0.43
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: MJLIEEBUGOUWCS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.91, ALogP 5.07, HBA 4, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: MYINUWNSRFCORJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.92, ALogP 5.03, HBA 4, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: QDUKHGDUOWEEHN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.98, ALogP 5.63, HBA 4, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1
InChIKey: OBXKCXDQQXDOSZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.93, ALogP 5.72, HBA 4, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N(C)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: GUOXILPRENYZHU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.44, ALogP 4.61, HBA 4, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N(CCN2CCCC2)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: JSQDSLGQAWGGHE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.58, ALogP 5.08, HBA 5, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)N(CCN2CCCCC2)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: XDBNTHCORYCOIO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 5.47, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human TTK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CCC4)cc3)cnc12
InChIKey: WZCJFXPKWLNKRD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.47, ALogP 3.75, HBA 5, HBD 2, PSA 71.32, QED 0.7
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC(C)C)cc3)cnc12
InChIKey: RKBSUAGOGLJWFS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.45, ALogP 3.6, HBA 5, HBD 2, PSA 71.32, QED 0.71
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(N)=O)cc3)cnc12
InChIKey: RYAYRFWSCLJZLA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.37, ALogP 2.56, HBA 5, HBD 2, PSA 85.31, QED 0.76
Compound (SMILES): CCCNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: MBMZRMHNZZULBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.41, ALogP 3.11, HBA 5, HBD 2, PSA 71.32, QED 0.73
Compound (SMILES): CC(C)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: AAWLWBPMILFOPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 335.41, ALogP 3.11, HBA 5, HBD 2, PSA 71.32, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4ccccc4)nccn23)cc1
InChIKey: AISQWISHTMSJFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.46, ALogP 3.9, HBA 5, HBD 2, PSA 71.32, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CC4)nccn23)cc1
InChIKey: ONZLCCRTRSKCDO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.42, ALogP 3.11, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)nccn23)cc1
InChIKey: UIDRJOAJUDGRLX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.48, ALogP 3.13, HBA 6, HBD 2, PSA 80.55, QED 0.67
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccs4)nccn23)cc1
InChIKey: YUHKXKGPLTYXSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.48, ALogP 3.96, HBA 6, HBD 2, PSA 71.32, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)nc(-c4ccccc4)cn23)cc1
InChIKey: NEKRJWRVUAHIFG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.57, ALogP 4.79, HBA 6, HBD 2, PSA 80.55, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3c(NCC3CCOCC3)n2)cc1
InChIKey: JINYSAXSJDFQNT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 492.58, ALogP 4.67, HBA 7, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1
InChIKey: OXNZJMIWECQWDQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 492.58, ALogP 4.67, HBA 7, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)c(N)c1
InChIKey: WLCKQTMAURNBGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.6, ALogP 4.25, HBA 8, HBD 3, PSA 130.36, QED 0.32