lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in HEK 293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): OCc1cc(C(O)CNCCCCCCCCCCCc2ccccc2)ccc1O
InChIKey: BTXKYSQDHVLOQY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-CYP from human beta2-adrenergic receptor expressed in COS-7 cells by gamma counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.6, ALogP 5.26, HBA 4, HBD 4, PSA 72.72, QED 0.28
Compound (SMILES): CC[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KDOFPFPSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in HEK 293 cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2ccccc2)C(N)=N1
InChIKey: GWPPHBFNUYPRCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 317.39, ALogP 1.6, HBA 7, HBD 2, PSA 98.46, QED 0.78
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1
InChIKey: XFBNHTSASHGKED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 335.38, ALogP 1.74, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIKey: ANHRFLUEUYAJRW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 351.84, ALogP 2.26, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2ccc([N+](=O)[O-])cc2)C(N)=N1
InChIKey: ZOIFGORLEZIYIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 362.39, ALogP 1.51, HBA 9, HBD 2, PSA 141.6, QED 0.43
Compound (SMILES): Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: BCRLYLCFJDLYMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 331.42, ALogP 1.91, HBA 7, HBD 2, PSA 98.46, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: WAJOSEFCUMKBKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.5, ALogP 2.9, HBA 7, HBD 2, PSA 98.46, QED 0.75
Compound (SMILES): COc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: DIHVNZUKGQSDST-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 347.42, ALogP 1.61, HBA 8, HBD 2, PSA 107.69, QED 0.73
Compound (SMILES): Cl.N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1
InChIKey: UEKHXOSXWCEIEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 342.4, ALogP 1.47, HBA 8, HBD 2, PSA 122.25, QED 0.75
Compound (SMILES): CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1.Cl
InChIKey: MNTTWFUPDLZKDP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 359.43, ALogP 1.81, HBA 8, HBD 2, PSA 115.53, QED 0.57
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccccc2)C(N)=N1
InChIKey: PVGLAVMVYNBWQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.42, ALogP 1.99, HBA 7, HBD 2, PSA 98.46, QED 0.78
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1
InChIKey: JHTFIQDOAQMTSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 349.41, ALogP 2.13, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIKey: CLHLQJWSSFUPHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 365.87, ALogP 2.65, HBA 7, HBD 2, PSA 98.46, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)N1CC[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)C1
InChIKey: JWUMEUQKWJCDSW-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.47, ALogP 2.12, HBA 5, HBD 2, PSA 103.87, QED 0.74
Compound (SMILES): COC(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIKey: FLAFFAGRZPDENB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.43, ALogP 3.78, HBA 5, HBD 2, PSA 92.79, QED 0.81
Compound (SMILES): COC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIKey: SYVYFQFEFVZGJR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.44, ALogP 3.06, HBA 5, HBD 2, PSA 86.8, QED 0.82
Compound (SMILES): COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIKey: POGZGXAPKXAXJV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.92, HBA 5, HBD 2, PSA 86.8, QED 0.85
Compound (SMILES): COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIKey: RFUBTTPMWSKEIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.44, ALogP 3.06, HBA 5, HBD 2, PSA 86.8, QED 0.82
Compound (SMILES): CN(C)c1ccc2c(CC(=O)NCCNC(=O)[C@@]3(C)CC[C@]4(C)CC[C@]5(C)C(=CC(=O)[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@]65C)[C@@H]4C3)cc(=O)oc2c1
InChIKey: GBHUPBNSILFPND-DXGQOTEGSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Binding affinity to recombinant human PKCeta in after 2 hrs by microequilibrium dialysis assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 742.01, ALogP 6.98, HBA 7, HBD 3, PSA 128.95, QED 0.21
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KSSFIOAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in HEK 293 cells
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in HEK 293 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in HEK 293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in HEK 293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O
InChIKey: AYIYVEPNEPUJCF-GNXRPPCSSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.57, ALogP 5.38, HBA 8, HBD 1, PSA 100.52, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GQBAEKKKGLVJFA-FNCQTZNRSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.54, ALogP 5.81, HBA 6, HBD 0, PSA 71.06, QED 0.19
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
InChIKey: QJBVDFJPKVWCPF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 336.46, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccccc2)C(C)(C)C(=O)Nc2nccs2)cc1
InChIKey: PNQYBFZDYCCUAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.49, ALogP 4.95, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: QQKBWCGBYVCTHF-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.34, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1O
InChIKey: CUNSDNZRZMUTPA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-MRXNPFEDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2ccccc21
InChIKey: UKGFTAPPAPBJRG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.43, ALogP 4.44, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCC)c3cc(C(=O)O)ccc32)cc1
InChIKey: LYTDGMCHCCNIHS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.63, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCC)c3cc(C(=O)O)ccc32)cc1
InChIKey: XCMKIPBGIUPMSH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 519.68, ALogP 7.65, HBA 5, HBD 1, PSA 85.6, QED 0.14
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2cccc(OC)c2OC)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: LXYZFTBSYDATNO-QHKWOANTSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.55, ALogP 5.08, HBA 8, HBD 2, PSA 111.52, QED 0.21
Compound (SMILES): CC(=O)c1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nccs2)ccc1O
InChIKey: SLUCUUURIXFPNS-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.5, ALogP 4.85, HBA 5, HBD 2, PSA 79.29, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BETRLAMNDBJTLO-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 353.45, ALogP 4.04, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1
InChIKey: FDXWONUERKJVPB-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 377.47, ALogP 4.52, HBA 5, HBD 2, PSA 86.01, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1F
InChIKey: LINXPBWLXPKDPX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from GRapha by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1ccccc12
InChIKey: APKLAFRPXRPNNM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccccc1-c1cc2ccc(O)cc2oc1=O
InChIKey: YOZYYWMSBIRAEG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIKey: CILKLAAENJJNEQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.61, ALogP 5.94, HBA 6, HBD 2, PSA 122.9, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCC(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIKey: QLVBBRQNAYNNQR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.66, ALogP 6.72, HBA 6, HBD 2, PSA 122.9, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: AVOIFZYIRUELSS-SNWIYWKESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3480.96
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: XQXSQQVRMVVPJW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 377.42, ALogP 2.31, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: KOPIIXVBCHXDHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CCOCC1
InChIKey: RDFQXFRQTOWZEQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.31, ALogP 3.61, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(O)cc3)cc2)CCOCC1
InChIKey: PKAAOTCIUWGSDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 393.42, ALogP 2.01, HBA 7, HBD 3, PSA 122.16, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: NUTUARVYQWFZAA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 435.5, ALogP 3.09, HBA 7, HBD 2, PSA 111.16, QED 0.51
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)CCOCC1
InChIKey: SPEYRVQKGFNUCY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.52, ALogP 3.97, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1
InChIKey: VFDSDRZNXLFCFF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: QLTNWLFWQKKDEO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 461.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.16, QED 0.5
Compound (SMILES): CSc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: UZMULMICABXSNQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 423.51, ALogP 3.03, HBA 7, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: PGEMRSCSFPLCBF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1
InChIKey: BIHFHTLMZBLJAX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.41, ALogP 1.7, HBA 7, HBD 2, PSA 114.82, QED 0.6
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1
InChIKey: GXZSIAVJNPWNMR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.51, ALogP 2.23, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1
InChIKey: QJNGNVJSSUXWBO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 2, PSA 118.06, QED 0.36
Compound (SMILES): CC(C)c1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: PEWDIBHBYMLYOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.35, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ACDZDYRBTXIKDM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.34, ALogP 3.51, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)cccc12
InChIKey: MSWPEYZUFYWBQH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.39, ALogP 3.05, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3cccc(C4CC4C(=O)O)c3)c2)c2ncccc2c1=O
InChIKey: MESVEPTYRCXMJY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccccc3C3CC3C(=O)O)c2)c2ncccc2c1=O
InChIKey: DDVHCGNQPCSRQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): CC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)O
InChIKey: UBPADFUJANMBLR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 481.55, ALogP 4.6, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): CC(C)(CC(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1
InChIKey: DLEKOQWTRJCXHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 481.55, ALogP 4.7, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C)c5ccccc54)cc3F)CC2)on1
InChIKey: ADKNTTDNSVLWQD-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.5, ALogP 3.61, HBA 7, HBD 2, PSA 111.28, QED 0.42
Compound (SMILES): CCc1nn(-c2ccc([C@@H](C)NC(=O)C3(NC(=O)c4cc(OC)no4)CC3)c(F)c2)c2ccccc12
InChIKey: SULJESTXXUAONP-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.52, ALogP 3.86, HBA 7, HBD 2, PSA 111.28, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C5CC5)c5ccccc54)cc3F)CC2)on1
InChIKey: ZUBGNGYXMBUIOU-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.53, ALogP 4.18, HBA 7, HBD 2, PSA 111.28, QED 0.37
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(-c5ccccc5)c5ccccc54)cc3F)CC2)on1
InChIKey: ZEJDZXZRVDXCJA-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 539.57, ALogP 4.97, HBA 7, HBD 2, PSA 111.28, QED 0.29
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Br)c5ccccc54)cc3F)CC2)on1
InChIKey: IPKOFPVJMBKHIT-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 542.37, ALogP 4.06, HBA 7, HBD 2, PSA 111.28, QED 0.36
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4[nH]c(=O)c5ccccc54)cc3F)CC2)on1
InChIKey: ILOYHMTUJHFXPM-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.47, ALogP 2.59, HBA 7, HBD 3, PSA 131.25, QED 0.37
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(OC)c5ccccc54)cc3F)CC2)on1
InChIKey: BVEWYWJSOUCIJL-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.5, ALogP 3.31, HBA 8, HBD 2, PSA 120.51, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C#N)c5ccccc54)cc3F)CC2)on1
InChIKey: XFBPKXFFLCMPSH-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.48, ALogP 3.17, HBA 8, HBD 2, PSA 135.07, QED 0.41
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4cccn4)cc3F)CC2)on1
InChIKey: LBYKMTMEJQUOPD-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.41, ALogP 2.15, HBA 7, HBD 2, PSA 111.28, QED 0.61
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ccc(-c5ccccc5)n4)cc3F)CC2)on1
InChIKey: VZSFWNVQRNQZRN-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.51, ALogP 3.81, HBA 7, HBD 2, PSA 111.28, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4cc(-c5ccccc5)cn4)cc3F)CC2)on1
InChIKey: PQHUMKPQFOXQDQ-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 489.51, ALogP 3.81, HBA 7, HBD 2, PSA 111.28, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ncc5c4CCCC5)cc3F)CC2)on1
InChIKey: DKGJAZUALDRUAE-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.5, ALogP 3.03, HBA 7, HBD 2, PSA 111.28, QED 0.55
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C)c5c4CCCC5)cc3F)CC2)on1
InChIKey: JDMULPKHYQBDGR-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.53, ALogP 3.34, HBA 7, HBD 2, PSA 111.28, QED 0.54
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)on1
InChIKey: FACAUWCDGCSJCP-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 497.91, ALogP 3.95, HBA 7, HBD 2, PSA 111.28, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncs2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: RZKNYHUPJRUAJI-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 483.96, ALogP 4.41, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)s1
InChIKey: GSJKYQXTTLLNLR-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 513.98, ALogP 4.42, HBA 7, HBD 2, PSA 98.14, QED 0.38
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(-c5ccccc5OCCN5CCOCC5)cc43)c21
InChIKey: WJGWSDPFNWNVTL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.55, ALogP 3.77, HBA 5, HBD 2, PSA 79.48, QED 0.48
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: CVHRTBVPRJVKQP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.53, ALogP 3.17, HBA 6, HBD 2, PSA 92.37, QED 0.48
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCCNC5=O)cn2)c1
InChIKey: FZASNYXRGHCWCW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.45, ALogP 3.48, HBA 5, HBD 2, PSA 89.13, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCCNC5=O)cn2)cc1
InChIKey: BANJKHFCWCPJKD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.41, ALogP 4.07, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CC(=O)N(C)C(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: OHBGZKGQZMYAOO-YIKNKFAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 614.22, ALogP 7.05, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CC(=O)N(C)C(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: OHBGZKGQZMYAOO-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 614.22, ALogP 7.05, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@H]2C(C)(C)C(=O)N(C)C
InChIKey: ACNLYDWIFLWOSO-ZRRKCSAHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 614.22, ALogP 6.9, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N(C)C
InChIKey: ACNLYDWIFLWOSO-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 614.22, ALogP 6.9, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CNC(=O)C(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: LHZFPIBNQGHULX-ZWEKWIFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 600.19, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CNC(=O)C(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: LHZFPIBNQGHULX-WEWMWRJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 600.19, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CCNC(=O)C(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: JKQLGKAFSYTJQH-ZRRKCSAHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.22, ALogP 6.95, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): Cc1cc(Nc2nccn3c(-c4cnn(C)c4)cnc23)sn1
InChIKey: DVKYBHNNFVMHIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.37, ALogP 2.64, HBA 8, HBD 1, PSA 72.93, QED 0.63
Compound (SMILES): CC(C)c1cc(Nc2nccn3c(-c4cnn(C)c4)cnc23)sn1
InChIKey: WKBCIZTZDKGBEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 339.43, ALogP 3.45, HBA 8, HBD 1, PSA 72.93, QED 0.62
Compound (SMILES): Cn1cc(-c2cnc3c(Nc4cc(C5CCNCC5)ns4)nccn23)cn1
InChIKey: XLJHIFICPVNHJG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.48, ALogP 2.8, HBA 9, HBD 2, PSA 84.96, QED 0.57
Compound (SMILES): Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(C)(=O)=O)CC5)ns4)nccn23)cn1
InChIKey: IJXKSFMGCXZEEN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.57, ALogP 2.47, HBA 10, HBD 1, PSA 110.31, QED 0.49
Compound (SMILES): Cc1nsc(Nc2nccn3c(-c4cnn(C)c4)cnc23)n1
InChIKey: LBBOLRRMFZXOJD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.36, ALogP 2.03, HBA 9, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): Cc1csc(Nc2nccn3c(-c4cnn(C)c4)cnc23)n1
InChIKey: ZWPVXFBTTOJUSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 2.64, HBA 8, HBD 1, PSA 72.93, QED 0.63
Compound (SMILES): Cc1csc(Nc2nccn3c(-c4cnn(C)c4)cnc23)c1
InChIKey: TXEUFNKGSNNRLH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.39, ALogP 3.24, HBA 7, HBD 1, PSA 60.04, QED 0.63
Compound (SMILES): CN(C)c1cccc(Nc2nccn3c(-c4cnn(C)c4)cnc23)c1
InChIKey: VZGMQXHFGYGCHX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.4, ALogP 2.94, HBA 7, HBD 1, PSA 63.28, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1
InChIKey: LNJWPNHPUQNKQN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 397.46, ALogP 2.12, HBA 8, HBD 1, PSA 97.42, QED 0.55