lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BSAKMPGFEXGHDL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.83, ALogP 3.69, HBA 5, HBD 1, PSA 71.77, QED 0.55
Compound (SMILES): CONC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: VOHDRSOCVBBETF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.84, ALogP 3.52, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): CONC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: ZKPFBHQYHSRHPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.2, ALogP 4.34, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NO)c1Cl
InChIKey: SCWLOLLDPNOQLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.17, ALogP 4.16, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CFIWWTUUSMMDDA-LXXFIEGDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 936.07, ALogP -0.11, HBA 12, HBD 12, PSA 370.05, QED 0.05
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)NC2CCCCC2)ccc1-c1ccc(F)cc1
InChIKey: BMSXMNNYSLYMQG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 566.52, ALogP 7.87, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): CC/C(C)=C1/Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WLEYQRHXERCYNY-LPYMAVHISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: FWGBPNKASCASNV-CVEARBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.49, ALogP -0.28, HBA 4, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): Cc1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3C)c2c1
InChIKey: KGNIGUDXLBHOOL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.43, ALogP 6.44, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): Cc1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIKey: KITCISNOGDGHMA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 423.85, ALogP 6.79, HBA 2, HBD 2, PSA 54.02, QED 0.38
Compound (SMILES): Cc1cccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c12
InChIKey: NXKIDZWZKSAHSH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.85, ALogP 6.79, HBA 2, HBD 2, PSA 54.02, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: GEQSBHYEKRTCHD-VMPITWQZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 300.31, ALogP 1.78, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-SJKZHLFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against thromboxane synthase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: RZHVUFIZFYXFHV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.32, ALogP 4.79, HBA 5, HBD 0, PSA 42.66, QED 0.6
Compound (SMILES): CCCCN(OC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: ZBACGSNTPXKOKJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 393.32, ALogP 5.49, HBA 5, HBD 0, PSA 42.66, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3
InChIKey: NTCBYBDADUSXSB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.57, ALogP 6.99, HBA 4, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(=C(c1ccccc1)c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: CCKHGNOZDLOOKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration for antagonistic activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 459.56, ALogP 8.41, HBA 2, HBD 1, PSA 21.26, QED 0.32
Compound (SMILES): CC(=O)/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PFTDSYWCTDJYSP-OCKHKDLRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration for antagonistic activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.41, ALogP 5.42, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc(-c2cn(Cc3ccccc3)cn2)cc1
InChIKey: DRWRWALCWFLZQN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.3, ALogP 4.62, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2
InChIKey: WFSBONJXUAXVJH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 2-2 nM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.43, ALogP 4.81, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: RQUXQDVRWLHMBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 70-92 nM
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: JBYMAMMMXLMWFU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 17-21 nM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.45, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccsc3n2c1
InChIKey: IURWVMMKDXJLTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1
InChIKey: HGYNWZFKHCMJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)OC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: NMJYFIAGWNELHF-RMZINKPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against thromboxane synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1
InChIKey: QZYIRGJJFRDKBY-MAUKXSAKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 358.51, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIKey: XQPDOJIXUPYASU-QGTPRVQTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 404.56, ALogP 2.18, HBA 5, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIKey: QQUGRXGRJLMHGE-SNRMKQJTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 386.52, ALogP 2.27, HBA 4, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: QFTDPCREZCGEQF-SVIXXHIISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 5808 nM (pChEMBL 5.239999771118164)
Descriptors: MW 622.87, ALogP 4.01, HBA 7, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)NC2CCCCC2)ccc1-c1ccc(Cl)cc1
InChIKey: UMFLKMBGQGRGDT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 582.97, ALogP 8.38, HBA 2, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): CCCCNc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: CRPIGQGKGVLONI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.29, ALogP 5.53, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MOFYZEYIRXKTQI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.36, ALogP 5.95, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QUJXTOCQGXKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.49, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: UJBVSJAOMNPPER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 3.65, HBA 5, HBD 0, PSA 40.85, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(O)c1-2
InChIKey: JNNJFIIQFCFXID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 559-1423 nM
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.43, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cnc2ccccc2c1-c1ccccc1Cl
InChIKey: XAEZWDBLMMMZIT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.82, ALogP 6.48, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1
InChIKey: IEPYCHWOKPVQIY-VQIMIIECSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 340.47, ALogP 2.79, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1
InChIKey: SARANMZOEFGESB-YJBOKZPZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.51, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: DFXLNCRNORESIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.02, ALogP 6.11, HBA 5, HBD 0, PSA 23.78, QED 0.32
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1
InChIKey: ZMENCBUYDQLCPV-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 362.52, ALogP 2.23, HBA 4, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1ccc(C2=NCCN2)cc1)N1CCN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CC1
InChIKey: OBCUHLZHIJDNHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 527.44, ALogP 3.1, HBA 5, HBD 1, PSA 82.08, QED 0.57
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-VQRPZSEWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against thromboxane synthase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(-c4ccccc4)cc1)CN23
InChIKey: LEBKYCACZVNCFN-CIDHWZCPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.47, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccoc1)CN23
InChIKey: ARVGJUPURTZGEJ-FKQFIDFGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 273.33, ALogP 2.32, HBA 4, HBD 0, PSA 42.68, QED 0.78
Compound (SMILES): CN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: CMBPNOCCPKFOHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(=O)C[C@]1(C(C)=O)CC[C@H]2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GKQWMOXIBZCMDJ-PWZOGDDVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 384.56, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/Br)Oc1ccc(F)cc1-3
InChIKey: NGNZPJWDMRRGGD-YVLHZVERSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for agonist activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 386.26, ALogP 6.19, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JSSIHFUHGXNMHG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.03, ALogP 6.35, HBA 5, HBD 2, PSA 85.89, QED 0.36
Compound (SMILES): COC1OC(OC)c2c1cc(O)c1c2O[C@@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]2C1
InChIKey: QWMFMXXBQRMPTO-KAPPIMGASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.59, ALogP 5.19, HBA 7, HBD 1, PSA 83.45, QED 0.6
Compound (SMILES): Cc1ccc(Cn2cnc(-c3cccc(Cl)c3Cl)c2)cc1
InChIKey: YNIRUERGIHZWEY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.22, ALogP 5.21, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)cn2)cc1
InChIKey: MOLDPFWVNBGONI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.33, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1ccc(-c2cn(Cc3ccccc3)cn2)cc1
InChIKey: UJYVELWVAFQVEN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.33, ALogP 3.61, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CN1CCc2cc(I)c(O)cc2C(c2ccc(N=[N+]=[N-])cc2)C1
InChIKey: LMFAFFIRCNUJJO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Ability to inhibit the binding of [3H]-SCH- 23390 to canine striatal membrane
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 420.25, ALogP 4.56, HBA 3, HBD 1, PSA 72.23, QED 0.33
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)C1Cc2ccccc2C1)N1CCCC1
InChIKey: WSVJCNROPWKXNO-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.45, ALogP 1.93, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CN(C(=O)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1)c1ccc(F)cc1F
InChIKey: LQHCGSRCNSZXLL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.85, ALogP 6.5, HBA 2, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1
InChIKey: AXRXUHYWTOZHBM-QGZVFWFLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 344.48, ALogP 2.32, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(=O)O)cc1
InChIKey: VSOQUGPDPQENAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 544.03, ALogP 2.5, HBA 6, HBD 2, PSA 126.38, QED 0.49
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIKey: JETOBWBNEAIBJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 486, ALogP 2.66, HBA 5, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): COC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: RRGLKZFQILPGBH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 544.03, ALogP 2.2, HBA 7, HBD 1, PSA 115.38, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3Cc4c(O)cc5c(c4O[C@@]3(C)CC[C@H]2C1(C)C)COC5=O
InChIKey: BOVRDZLKBBUXQQ-BOWIAGTOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.53, ALogP 4.54, HBA 6, HBD 1, PSA 82.06, QED 0.66
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): C/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: GQFNXDDBTWIRFN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 515.43, ALogP 3.08, HBA 4, HBD 1, PSA 96.07, QED 0.43
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIKey: VNYSSYRCGWBHLG-AMOLWHMGSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Binding affinity to BLT2 (unknown origin)
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.47, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.25
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCCC1
InChIKey: DSROOOBGZJXPRH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.02, ALogP 3.39, HBA 4, HBD 2, PSA 100.57, QED 0.42
Compound (SMILES): CC(C)(C)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): COC(=O)CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: BKYZARFJJFORLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.06, ALogP 2.59, HBA 7, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)cc1
InChIKey: KUUPCMFDTHAEBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.05, ALogP 3.39, HBA 6, HBD 0, PSA 73.29, QED 0.55
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: OLISSJIVMPYVMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): CC(C)(CC(=O)O)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: RWTFPNYKAFUIBI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 346.39, ALogP 1.22, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)C4CC4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: VKQPXNUYAHAIKW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 625.68, ALogP 5.65, HBA 8, HBD 1, PSA 97.94, QED 0.19
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)CC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: KBNMTSJOOYCNQU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.67, ALogP 5.65, HBA 8, HBD 1, PSA 97.94, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: SSQJFGMEZBFMNV-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: CTDMCLBHDKWVBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.46, ALogP 3.64, HBA 4, HBD 1, PSA 84.78, QED 0.41
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1Cl
InChIKey: WYLPBTJCTUPQGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): COc1cccc2c1-c1ccc(NS(=O)(=O)c3ccccc3)cc1C(c1ccccc1)O2
InChIKey: LBPUUYGNAXELAJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 133-161 nM
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.52, ALogP 5.64, HBA 4, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): COc1cccc2c1-c1ccc(NS(=O)(=O)c3cccs3)cc1C(c1ccccc1)O2
InChIKey: UZBGXUQNTHTGOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 13-26 nM
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.55, ALogP 5.71, HBA 5, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCC1
InChIKey: UKAHIQDOPLUUPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486, ALogP 3, HBA 4, HBD 2, PSA 100.57, QED 0.44
Compound (SMILES): COc1cccc2c1-c1ccc(N(C)S(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: WWJZOFGIUZFPHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 949-1169 nM
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 395.48, ALogP 4.24, HBA 4, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): CCN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: OEFDHQAKZXNPIC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.01, ALogP 3.25, HBA 4, HBD 2, PSA 100.57, QED 0.43
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: YWLFJGUFYABFRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 541.47, ALogP 3.44, HBA 5, HBD 0, PSA 73.29, QED 0.51
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIKey: RVYGXULVCKOQHN-IATWPZIUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 688.87, ALogP 3.96, HBA 8, HBD 6, PSA 158.25, QED 0.16
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIKey: XRCDVSDCBICGBC-CPRUFWLCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 723.83, ALogP 2.19, HBA 9, HBD 7, PSA 201.34, QED 0.09
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: XXRNLIZHYPRZMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486, ALogP 2.66, HBA 5, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1
InChIKey: SUPHKXCIZNFXDF-GOSISDBHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.44, ALogP 2.4, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC)c1-2
InChIKey: DICNYMZQJNKWJH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 61-63 nM
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CCCC1Cc2ccccc2C1)N1CCCC1
InChIKey: VZRRVKMHMWPNFF-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.53, ALogP 3.1, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CCC1Cc2ccccc2C1)N1CCCC1
InChIKey: MBHHSYLJUPVCDU-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.51, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1
InChIKey: GDOVFSONSLOIAK-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.48, ALogP 2.32, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2C(=O)O)cc1
InChIKey: BQHIZKVMARLRRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.01, ALogP 2.11, HBA 6, HBD 2, PSA 126.38, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: XFMPNQBFXWYJBX-XPJAZSRVSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Compound was tested for the inhibition of [125I]C5a binding to C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 1382.62
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCc4ccccc4C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: PSVQTIGTXIQRNG-ANQAEFHNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.52, ALogP 1.4, HBA 6, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: AWQBXXOPENTNRG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 1.61, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): CN(Cc1cccnc1)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
InChIKey: ZPDDGRFGFXYFMI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 498.39, ALogP 5.13, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCSCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: GAIAFXMADQXMPG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.41, ALogP 4.65, HBA 7, HBD 1, PSA 80.82, QED 0.46
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(O)CC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: FDEVESJTXOFBMY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.37, ALogP 4.06, HBA 7, HBD 2, PSA 101.05, QED 0.46
Compound (SMILES): C=CCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: ZZNGOSDWGJACFQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 1, PSA 98.46, QED 0.44
Compound (SMILES): COc1cccc2c3c([nH]c12)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: ZIOKSJYZYLYKRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)c2)c1)Nc1nc2ccccc2[nH]1
InChIKey: KRTCKIBKQVLUKR-AREMUKBSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.62, ALogP 4.85, HBA 5, HBD 5, PSA 153.28, QED 0.18
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)c(Cl)c1
InChIKey: MRVXWRYYLBBDQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: IMYIXKWHJNYXNZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.33, ALogP 2.69, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2-c1ccccc1
InChIKey: QOZYZBRNUYGQNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: KBEXUSAYOYHRJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 555.5, ALogP 3.83, HBA 5, HBD 0, PSA 73.29, QED 0.48
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1)N1CCOCC1
InChIKey: JMQKFPYHLCESRV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 571.5, ALogP 3.41, HBA 5, HBD 1, PSA 94.01, QED 0.38
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc(C#CCCC(=O)O)cc1CCC(=O)O
InChIKey: GSXTZZMMWPSJJS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]LTB4 in human neutrophil
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 534.58, ALogP 5.84, HBA 5, HBD 3, PSA 113.29, QED 0.19
Compound (SMILES): COc1cccc2c1-c1ccc(NC(=O)c3ccccc3)cc1C(c1ccccc1)O2
InChIKey: PXHYGRHGHRJFOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 294-554 nM
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.47, ALogP 6.1, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1cccc2c1-c1ccc(NS(=O)(=O)N(C)C)cc1C(c1ccccc1)O2
InChIKey: SDBUTPFXNGKELI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 26-67 nM
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.5, ALogP 4.06, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](N)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: HCFJFJWRIPVUTP-GQNCZFCYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.35, ALogP -0.62, HBA 6, HBD 5, PSA 163.88, QED 0.33
Compound (SMILES): COC(=O)CC(CN(C)C)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: XGPBSJSLFYVTNC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.46, ALogP 0.46, HBA 7, HBD 3, PSA 130.1, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(O)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XGXXAGGMMNRRPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.89, ALogP 4.47, HBA 5, HBD 1, PSA 71.77, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: MNUXCXWZLFAWDA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.43, ALogP 4.48, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(=O)N2CCCCC2)cc1
InChIKey: BYTQLBBGDDKNNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.17, ALogP 3.43, HBA 6, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(=O)N2CCCC2)cc1
InChIKey: JNJKQEYKUFZSKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.14, ALogP 3.04, HBA 6, HBD 1, PSA 109.39, QED 0.47
Compound (SMILES): CCCCc1cc(=O)n2nc(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYRQQEFQBCBNOY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.58, ALogP 4.8, HBA 8, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2CC(=O)N2CCC2)cc1
InChIKey: HSCCEKXZYGZWOB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.11, ALogP 2.65, HBA 6, HBD 1, PSA 109.39, QED 0.48
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIKey: JSVXZUVJGWNNSX-SNRMKQJTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 383.52, ALogP 2.6, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCOC)C1=O
InChIKey: CEOGNMHWYSYXNX-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.56, ALogP 2.39, HBA 5, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): COC(=O)C[C@H](CN1CCCC1)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: MQTDIOWQJAQPPS-RBMDBAKPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.49, ALogP 1, HBA 7, HBD 3, PSA 130.1, QED 0.31