lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc2c(c1)S/C(=C\c1sc3ccccc3[n+]1C)N2CC.[I-]
InChIKey: NLSMEUCCCMLOHJ-UHFFFAOYSA-M
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 1780 nM (pChEMBL 5.75)
Descriptors: MW 396.61, ALogP 5.5, HBA 4, HBD 0, PSA 10.36, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)C2C(=O)O)c1
InChIKey: SDFVRVMCCOASEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.98, ALogP 5.58, HBA 5, HBD 1, PSA 92.87, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)oc2c1
InChIKey: CTTGHLSRCCAZJA-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 809.3, ALogP 4.55, HBA 11, HBD 4, PSA 223.18, QED 0.11
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1)N1CCCc2ccccc21
InChIKey: NPJAGAQZUNNOGG-YKSBVNFPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 402.54, ALogP 5.07, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cc1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIKey: HBVOPZSHIAEOOF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.57, ALogP 2.03, HBA 4, HBD 1, PSA 72.96, QED 0.83
Compound (SMILES): CN(C(=O)NC1CCN(c2cccnc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: CFCFJQZYDPXUKV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.53, ALogP 1.12, HBA 5, HBD 1, PSA 85.85, QED 0.83
Compound (SMILES): O=C(c1ccc(NCc2ccc(F)cc2)cc1)N1CCC[C@H]2CCCC[C@@H]21
InChIKey: NRWSETBPHMGWLC-GCJKJVERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.48, ALogP 5.23, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of monoamine oxidase A
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 412.49, ALogP 3.7, HBA 4, HBD 1, PSA 68.7, QED 0.65
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: JLKPFXWRCFEIJQ-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.46, ALogP 1.91, HBA 5, HBD 2, PSA 118.1, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@H](CCO)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: ISTJTXCHNMSNHC-CVLQQERVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 443.93, ALogP 3.38, HBA 7, HBD 2, PSA 119.31, QED 0.67
Compound (SMILES): CN(C(=O)NC1CCN(c2ccccc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: WIBUFCWXXFXYBJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.54, ALogP 1.72, HBA 4, HBD 1, PSA 72.96, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: ISTJTXCHNMSNHC-RVXRQPKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.93, ALogP 3.38, HBA 7, HBD 2, PSA 119.31, QED 0.67
Compound (SMILES): O=C(CCCC1CCN(Cc2cccc(Cl)c2)CC1)c1ncco1
InChIKey: LMHXSJGAWWAHDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.86, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: HTNMVRVINOXEIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): COc1ccc(CN2CCC(CCCC(=O)c3ncco3)CC2)cc1
InChIKey: JIZAOQYMDCCYJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.44, ALogP 3.95, HBA 5, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): O=C(CCCC1CCN(Cc2ccccc2Cl)CC1)c1ncco1
InChIKey: PXTBLPNVMXRNGZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.86, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1
InChIKey: PLOMPBOPGTUIOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.45, ALogP 4.87, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](CC(C)C)(C(=O)O)OC1
InChIKey: YXRNZNYFVDQXRS-QRTMHTFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.5, ALogP 4.85, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1
InChIKey: NXIZKFYYHVTHFH-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.45, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MEVNIFZDIFKOCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 540.66, ALogP 5.16, HBA 7, HBD 1, PSA 85.69, QED 0.25
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1
InChIKey: CTVGDUDNNKYLJB-SAAIGDAKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)ccn1)c1ccccc1
InChIKey: VWWGQVNLCGWZPF-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.9, ALogP 6.11, HBA 5, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): Cc1cccc(-c2ccnc(Nc3ccnc(N[C@@H](C)c4ccccc4)c3)n2)c1
InChIKey: PAYGWNLRXBUGFP-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.48, ALogP 5.76, HBA 5, HBD 2, PSA 62.73, QED 0.44
Compound (SMILES): CC(C)c1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: QHSOJXVJMDTXSK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.83, ALogP 5.63, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3ccccc3[nH]c2=O)on1
InChIKey: KZDDNXYVLXJDJH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.33, ALogP 4.16, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(N)ccc3[nH]c2=O)on1
InChIKey: WIMKRMBHQDXTAH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.35, ALogP 3.74, HBA 4, HBD 2, PSA 84.91, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(F)cc3)C2C(=O)O)c1
InChIKey: XUCFNKPVYCHTKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 500.53, ALogP 5.07, HBA 5, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
InChIKey: AGJPMPHXZPASCX-KNQAVFIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.5, ALogP 4.66, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1)c1ccccc1Cl
InChIKey: YZQUOODHCBKRNS-IERDGZPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.92, ALogP 5.39, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1)c1ccccc1
InChIKey: YPDLBVCPCFRNSB-UTKZUKDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.47, ALogP 4.73, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: OVWCXNJONVXOBU-PFUGWSBSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.35, ALogP 2.8, HBA 4, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1)c1ccc(Cl)cc1
InChIKey: FMGIZDCGUJOCLQ-IERDGZPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.92, ALogP 5.39, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C)C(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: XEKSPJQPZIEYHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 422.52, ALogP 3.22, HBA 3, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](Cc1ncc[nH]1)(C3)C2
InChIKey: UJHNVCVIRYXRRA-MJLOCNSHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.98, ALogP 4.77, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CC(c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: MBRIMRDPTYPREW-FNPAOQGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 413.9, ALogP 4.02, HBA 6, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC(CCCC(=O)c3ncco3)CC2)c1
InChIKey: LCYFGBZVLTYHBI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 342.44, ALogP 3.95, HBA 5, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): CCCCn1c(C)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: WTSYLZRTNSEWRY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 273.42, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CCCCCC12CCC(c3nnc4n3CCCCC4)(CC1)CC2
InChIKey: MSONQQBYNKCMEF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.51, ALogP 5.18, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCC(CCCC(=O)c3ncco3)CC2)cc1
InChIKey: GGXRNWOBVVRSIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.44, ALogP 4.25, HBA 4, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): COc1ccccc1CN1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: FVIGQEDZDBFLQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.44, ALogP 3.95, HBA 5, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): Cc1cccc(CN2CCC(CCCC(=O)c3ncco3)CC2)c1
InChIKey: WPGBAEILBSNGLP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.44, ALogP 4.25, HBA 4, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: GNVREJXAWPHIJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.46, ALogP 4.74, HBA 4, HBD 1, PSA 59.28, QED 0.49
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@](C)(C(=O)O)OC1
InChIKey: CKMOMMWDPGJJAW-SGNKCFNYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.42, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: BFONRZDNBBIVBS-DQMBHMMVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.47, ALogP 4.25, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cc1cccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)c1
InChIKey: VECHOKOQWBGLST-DQMBHMMVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.47, ALogP 4.25, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): C[C@@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: IWOJWBTVEOHVDZ-HJNYFJLDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 567.72, ALogP 1.5, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1)C2
InChIKey: XVCXTZSYZRZZHF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 618.71, ALogP 5, HBA 8, HBD 1, PSA 120.47, QED 0.24
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cccc(OC)c3)cc1)C2
InChIKey: DPUOBUZSPKPOCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 588.68, ALogP 4.99, HBA 7, HBD 1, PSA 111.24, QED 0.26
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc1)C2
InChIKey: RSDZJFIZACEOJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 634.75, ALogP 6.58, HBA 6, HBD 1, PSA 102.01, QED 0.18
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: VLENRKZVWUVYFG-HZFUHODCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 643.81, ALogP 2.72, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3cccc(-c4ccccc4)c3)n2)ccn1)c1ccccc1
InChIKey: OYZBARDBMPADOQ-NRFANRHFSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 443.55, ALogP 7.12, HBA 5, HBD 2, PSA 62.73, QED 0.28
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)on1
InChIKey: WUODVVWLDXKMCY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.33, ALogP 4.07, HBA 5, HBD 1, PSA 102.03, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2cccc(C(F)(F)F)c2)cc1)c1ccc(O)c(Cl)c1
InChIKey: CEPDAGIBNQXCJC-KKMKTNMSSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.83, ALogP 5.41, HBA 4, HBD 2, PSA 70.92, QED 0.39
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(F)ccc3[nH]c2=O)on1
InChIKey: OJEVDSFTWHPJOQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.32, ALogP 4.3, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: YLQKDPPGEQXFEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.29, ALogP 4.18, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C(C)C)C(C)C)oc2c1
InChIKey: VCWPWDFBPZCCAT-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 655.73, ALogP 2.03, HBA 10, HBD 3, PSA 208.07, QED 0.2
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCC1CCCCN1C(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: WGASCOQFQPNVOL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.33, ALogP 5.65, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: LBZPLCDFDADWBR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.3, ALogP 5.26, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: MHVYCODIOITNBE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 422.52, ALogP 3.37, HBA 3, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](Cc1nnc(N)[nH]1)(C3)C2
InChIKey: XPZZGFYZXQKDHB-JWAOMMGVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.98, ALogP 3.75, HBA 5, HBD 3, PSA 105.92, QED 0.63
Compound (SMILES): CCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: STYIVYLBQBQQFY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 408.49, ALogP 2.98, HBA 3, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CCC(=O)O)(C3)C2
InChIKey: HHSFEYNQHTXPDX-GLKUQEKESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.95, ALogP 4.67, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CCCn1c(CC)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: DDOJIBSTOYHQRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 273.42, ALogP 3.72, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2noc(C(C)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: BAQVETWQXJNVMC-GUTUVBHSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.93, ALogP 4.41, HBA 6, HBD 1, PSA 99.08, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: ZLXCOEKWZRBKGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.44, ALogP 3.5, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): Fc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: ZFKHQIZFZFIFOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.4, ALogP 3.63, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1ccccc1CN1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: TWBHBSWMKLDWHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.44, ALogP 4.25, HBA 4, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: DLYKTYPCAAZRLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 307.44, ALogP 3.8, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: SJJKYRQEZVXZHG-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.45, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cc1cccc([C@H]2CO[C@@](C)(C(=O)O)OC2)c1
InChIKey: IFEOWNWFZPXWJM-OKDJAKQTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.44, ALogP 4.17, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2CC(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
InChIKey: PWMRLNWGBVVJQG-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.69, ALogP 1.11, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)C3CCCc4ccccc43)cc1)C2
InChIKey: DCZJGEJARRDOEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 598.72, ALogP 5.86, HBA 6, HBD 1, PSA 102.01, QED 0.26
Compound (SMILES): Cc1cn(CCOCP(=O)(O)O)c(=O)[nH]c1=O
InChIKey: RCQMOSJJIVCPJO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 264.17, ALogP -1, HBA 5, HBD 3, PSA 121.62, QED 0.46
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3c(C)cc(C)cc3C)cc1)C2
InChIKey: ZQVPHYSSOIWBBW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 600.74, ALogP 5.91, HBA 6, HBD 1, PSA 102.01, QED 0.24
Compound (SMILES): C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: IWOJWBTVEOHVDZ-BVSLBCMMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 567.72, ALogP 1.5, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3cccc(F)c3)n2)ccn1)c1ccccc1
InChIKey: FJXOTDBUNNAKPO-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.45, ALogP 5.59, HBA 5, HBD 2, PSA 62.73, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccc(O)c(Cl)c1
InChIKey: SPMBSLYDIRBHLZ-YDZHTSKRSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.83, ALogP 4.39, HBA 4, HBD 2, PSA 70.92, QED 0.49
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(C#N)ccc3[nH]c2=O)on1
InChIKey: XWTSEAVOHNVHIO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.34, ALogP 4.03, HBA 4, HBD 1, PSA 82.68, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cccc(COc2cccc(C(F)(F)F)c2)c1)c1ccc(O)c(Cl)c1
InChIKey: XHEJUHVQQWJXHM-KKMKTNMSSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.83, ALogP 5.41, HBA 4, HBD 2, PSA 70.92, QED 0.39
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCC2)c1Cl
InChIKey: ODAGZNANNVQBHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 375.26, ALogP 3.79, HBA 6, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)OC)cc2s1
InChIKey: MFMDLRMWDRKSBV-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 607.74, ALogP 1.84, HBA 9, HBD 5, PSA 179.6, QED 0.06
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIKey: XNPQCHOSZVJBHP-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.71, ALogP 1.75, HBA 8, HBD 6, PSA 190.6, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2o1)C(C)C
InChIKey: BITOROACNLSRME-OWQGQXMQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.49, ALogP 1.67, HBA 6, HBD 2, PSA 121.61, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCCNC(=O)CCCCCN)C(C)C)C(N)=O
InChIKey: IHQBXPLXVIPJRV-WPVZLMRRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125I[Tyr4]-bombesin from GRPR expressed in human PC3 cells
Measurement: EC50 = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1194.52
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: JTGDXZKJMAMXST-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VURVNYUMSCKMDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: UALAMQRWRIVLLQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 452.58, ALogP 4.07, HBA 9, HBD 0, PSA 86.01, QED 0.31
Compound (SMILES): CC(C)CC1CC(O)=C(C(=O)Nc2ccc(C3CCCCC3)cc2)C(=O)N1
InChIKey: DVDAPPSNQKTVOB-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.49, ALogP 4.42, HBA 3, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: SWHQLBKIZOOTJD-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.51, ALogP 4.62, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(C2CCCCC2)NC1=O
InChIKey: ZPQVRNQKXCPMIS-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.53, ALogP 4.95, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BAYRBZWUZCNUSW-DEGFIOCKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 713.88, ALogP 3.28, HBA 11, HBD 6, PSA 178.79, QED 0.11
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1
InChIKey: XZZVNLYLIJCASD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.66, ALogP 6.44, HBA 7, HBD 1, PSA 85.75, QED 0.28
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WFWTUJWPLXFJBT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.62, ALogP 4.5, HBA 10, HBD 2, PSA 137.55, QED 0.33
Compound (SMILES): O=C1NC(=O)N(c2ccccc2-c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: YRNJUYSKJYMDIC-ZHZULCJRSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.43, ALogP 4.5, HBA 3, HBD 2, PSA 82.27, QED 0.39
Compound (SMILES): CC(C)(C)N1C(=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: JTBSTMPPMLOUSX-WQLSENKSSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.34, ALogP 2.43, HBA 3, HBD 2, PSA 82.27, QED 0.63
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@H]12
InChIKey: DJOQHRLILDBUSE-MWABVPJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.35, ALogP 1.65, HBA 6, HBD 0, PSA 87.7, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KLMMAKNMYZDQAM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 441.55, ALogP 3.73, HBA 5, HBD 1, PSA 92.51, QED 0.65
Compound (SMILES): Cc1ccccc1N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIKey: ZDMCPPODOFBLOM-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.55, ALogP 3.93, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)CCc1ccccc1
InChIKey: OEYBHIGZLOCAEO-FOIFJWKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.57, ALogP 2.87, HBA 8, HBD 2, PSA 131.74, QED 0.42
Compound (SMILES): Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: GNAFTHDBPJUMAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.63, ALogP 4.28, HBA 9, HBD 0, PSA 72.87, QED 0.32
Compound (SMILES): CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: LJDQESSYTJNKOI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.75, ALogP 6.09, HBA 8, HBD 0, PSA 59.73, QED 0.19
Compound (SMILES): Cc1cc(-c2nc3cc4c(cc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: PXMXBPLOQSHMBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)sc6cc5CC4)n3C)cccc2n1
InChIKey: MXYJVPGKILUPBU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.72, ALogP 5.84, HBA 8, HBD 0, PSA 59.73, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6ncoc6cc5CC4)n3C)cccc2n1
InChIKey: HRBGKICNPOCYPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.63, ALogP 5.06, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XBWBWCMBNYVAKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O
InChIKey: NSKATFCBBVEZFU-HXUWFJFHSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.48, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](c2ccccc2)NC1=O
InChIKey: NSKATFCBBVEZFU-FQEVSTJZSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.48, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2N)cc1
InChIKey: PKBZMFNXHQKGDC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.43, ALogP 3.73, HBA 4, HBD 4, PSA 113.32, QED 0.5
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: USGRIUSMCZTAOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.34, ALogP 2.27, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(N)c(NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: AUSABHGFIQLYBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.36, ALogP 1.84, HBA 4, HBD 4, PSA 113.32, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N)cc1
InChIKey: IQCKOYAAISKTFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.31, ALogP 2.18, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Cc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: KHTUQDQSUXMHQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cc2ccccc2[nH]1
InChIKey: KRXMZJGTLCMPNC-PTNGSMBKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Nc1nc(O)nc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: QGFDTTHSJZPGML-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 543.63, ALogP 5.13, HBA 8, HBD 3, PSA 125.95, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2n1
InChIKey: MMAPPCKCHYYOBX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 542.65, ALogP 5, HBA 8, HBD 3, PSA 131.74, QED 0.28
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CRDOKQQUTKTJRC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.63, ALogP 5.42, HBA 7, HBD 2, PSA 105.72, QED 0.31
Compound (SMILES): Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: IVMNCXYYMGVUKG-WJDWOHSUSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.36, ALogP 2.84, HBA 4, HBD 1, PSA 71.41, QED 0.57
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: SGGCZVMEOZFAQS-GDNBJRDFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.33, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: NRTWAQJCJBUTAG-XFXZXTDPSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.25, ALogP 1.95, HBA 4, HBD 1, PSA 79.62, QED 0.67