lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S+]([O-])c1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccncc1)C1CC1
InChIKey: INEHHKCWNRGOMY-SZGIACGNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 > 9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 441.56, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccn1
InChIKey: FIIPJGCTDABQAH-LRECHQAASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 429.55, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BXWYQMPOVCJLIS-NOLJZWGESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.48, ALogP 2.73, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIKey: PYXREBXMIVNEAI-FQELHTAISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.51, ALogP 3.71, HBA 3, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: AAMGFBVEDVRXBV-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.51, ALogP 4.73, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: JBPOWPBJAYCLOX-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HQBZXJJJLPCUFA-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FGSQZCONGXWKQY-CFCCAZDESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 423.53, ALogP 3.3, HBA 4, HBD 2, PSA 89.42, QED 0.7
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FFZPNDJBLXYDHE-SOIKWTOOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 492.51, ALogP 4.61, HBA 4, HBD 1, PSA 72.63, QED 0.57
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIKey: FWKVIWIXXGHRSD-CFCCAZDESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: IPNXBEZLTRGXIE-CFCCAZDESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F
InChIKey: PHMVETVDLLQURM-YXKFXFPPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 444.49, ALogP 3.99, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: JDYTXELXHKVAIL-AYPBNUJASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.56, ALogP 4.37, HBA 5, HBD 1, PSA 89.43, QED 0.55
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1
InChIKey: LFMOFKVNOWMXMZ-YIFZBPKDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 492.62, ALogP 4.23, HBA 6, HBD 1, PSA 89.18, QED 0.53
Compound (SMILES): Cc1cccc(C)c1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: RVYDMYJAWLDQQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome measured after 30 mins preincubation in presence of NADPH
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.46, ALogP 5.65, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: HFJIPLBZCAJCMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome measured after 30 mins preincubation in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.44, ALogP 5.34, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: YNLOODBDGBLPCM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.53, ALogP 5.66, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIKey: KJJSJXRRMHWDBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.48, ALogP 2.68, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: LXQCLILJSSCULX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.51, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCc2ccccc2)cc1
InChIKey: GODMMQSXHQPNBA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 341.45, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCc2ccccc2)cc1
InChIKey: COVOUULWQWTDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.48, ALogP 4.09, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCCCc2ccccc2)cc1
InChIKey: NNOTVHHYIUPGIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.53, ALogP 4.87, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCc2ccccc2)cc1
InChIKey: BEUKFQKPJYSMAR-XBXARRHUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.44, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): C/C(=C\c1ccc(OCCCc2ccccc2)cc1)CNCCC(=O)O
InChIKey: LWGLHUCXBRBGGT-FBMGVBCBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): C/C(=C\CNCCC(=O)O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: LPVUWRPVJHEUFU-QGOAFFKASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): C/C(=C/CNCCC(=O)O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: LPVUWRPVJHEUFU-AQTBWJFISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): O=C(O)CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIKey: MDNBHQVSBWFJLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.47, ALogP 4.26, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIKey: SMCBKGPFQDNWRI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.49, ALogP 4.35, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC/C(=C\c2ccc(OCCCc3ccccc3)cc2)C1
InChIKey: SHVNGBARXKMCKR-RELWKKBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.5, ALogP 4.65, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: AOPWQMZXHFQASV-QPPBQGQZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.58, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-ASASOQJESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-VUHNXCBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-PYTYSOFPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-YTAKYCMFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-GUAAGHCTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CC[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-RXDHMRHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CC[C@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-YXOQKGKWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CC[C@@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-DFICYWPVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: VBMPRCMEFUCQPO-SJHORNLWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 497.6, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: VBMPRCMEFUCQPO-SRTADBNSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 497.6, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: PEFVTWREQBVUOK-JARJBNJMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 511.63, ALogP 4.33, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): CCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: PEFVTWREQBVUOK-BGGLGKGRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 511.63, ALogP 4.33, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): COC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DSWXTSLXHOCGMH-GUAAGHCTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.63, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): COC[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DSWXTSLXHOCGMH-RXDHMRHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 511.63, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: MMFPYPNUFANCKT-ZSTWQFLISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: DQWSENNLMPJNRJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YJGRIVQJUHTIGN-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: ZWOZFVJXMYUGLE-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 484.56, ALogP 3.09, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIKey: RMZBGTKZHNWNAQ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 498.59, ALogP 3.48, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(C)C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: SQMUBEAVNOEHSO-WTEVXDJOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC2CC2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: PUURDOGNQKUQBO-WTEVXDJOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 510.6, ALogP 3.48, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LAMNDLIMRMDCDY-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.51, ALogP 2.75, HBA 4, HBD 2, PSA 92.08, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: SGRADAQTYSAZBP-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.79
Compound (SMILES): Cc1oncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: SQGLJTKBJURTAA-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 413.49, ALogP 3.01, HBA 5, HBD 1, PSA 89.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1
InChIKey: BRLHTCYEDPONCO-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.61, ALogP 3.44, HBA 6, HBD 2, PSA 105.39, QED 0.62
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIKey: SVWPUHXARPXPOH-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 409.5, ALogP 3.11, HBA 4, HBD 1, PSA 76.29, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: JLHWRIRKEBHAQS-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 427.52, ALogP 3.32, HBA 5, HBD 1, PSA 89.43, QED 0.76
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIKey: YANSIERJWDUHRY-XFQXTVEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 441.54, ALogP 3.71, HBA 5, HBD 1, PSA 89.43, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: PYOJZIDWXSXEQM-QFZRFWILSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 4.89, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XCWPEJRDJHVUNU-OZOXKJRCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.57, ALogP 5.03, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(C)(=O)=O
InChIKey: HTQUXMHARCVJED-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 360.47, ALogP 2.67, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GJFPOKRDCKMHQY-NQSCKRDGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.54, ALogP 3.86, HBA 3, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: WBUYZLAIVPLMAB-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 442.49, ALogP 4, HBA 3, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UADBUNNUDNCSNG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.51, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)C(C)(C)C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XUVZILXTMHUZNS-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 352.47, ALogP 3.9, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)CCN)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NRZHABHJABWKHC-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.43, ALogP 2.2, HBA 3, HBD 2, PSA 72.35, QED 0.83
Compound (SMILES): CN(C(=O)CCC(=O)O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LURBQPNARFKMJP-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.42, ALogP 2.72, HBA 3, HBD 2, PSA 83.63, QED 0.78
Compound (SMILES): CN(C(=O)c1cccnc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: OPHYBCBINOHLIH-LXGCGDOSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 373.45, ALogP 3.56, HBA 3, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): CN(C(=O)c1csnn1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NDODKZUMWUDXJB-DJSGYFEHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 380.46, ALogP 3.02, HBA 5, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: IDGAWOHGRIKCMX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 363.41, ALogP 3.15, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CN(C(=O)c1c[nH]c2ccccc12)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UBQLHRIDEPRNOO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.5, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): Cc1noc(C)c1C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GZZJGNXXRICIGM-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 391.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.84
Compound (SMILES): Cn1ccc(C(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)n1
InChIKey: GKRYDWZPJSMUJG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.45, ALogP 2.9, HBA 4, HBD 1, PSA 64.15, QED 0.87
Compound (SMILES): CCN(C(C)=O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HBNPZSOWWHBCOH-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 3.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XQDSNDVAQICDHA-JMUQELJHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.49, ALogP 4.44, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XJOZSTAKOGCPHX-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 406.44, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AWZJZPIZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-UPFHGQHHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AGGDQXJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-BCXHYRKLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)O[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: VQWNDNUDIOMNPV-VVHMCBODSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 381.47, ALogP 2.95, HBA 4, HBD 2, PSA 81.58, QED 0.82
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC[C@@H](O)C2)CC1
InChIKey: RMXOUPIDCOTMSF-VVHMCBODSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 2.85, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](NCCCC(F)(F)F)CC1
InChIKey: KZDLVPSWMDBGSX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.4, ALogP 4.33, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NATRUDIFDYPBSP-JMUQELJHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HYRVBUOVRJKNRT-JMUQELJHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QUWKQLILDNQOAB-JMUQELJHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.5, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIKey: SBALHHSRJPLVIC-ZFJSRUIDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 454.53, ALogP 6.24, HBA 2, HBD 1, PSA 29.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GHJQMOHMNJXRSC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 282.33, ALogP 2.09, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QFYSNXQHVXXSSR-CQSZACIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 318.39, ALogP 1.51, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccccn2)CC1
InChIKey: JLLYEEBXCMXDOK-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cccnc2)CC1
InChIKey: OQPAUPGYUAEVCV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccncc2)CC1
InChIKey: BDKLBVJOAHIRMK-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N#Cc1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FUAFKUHWQPVRHZ-LJQANCHMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.39, ALogP 3.02, HBA 4, HBD 1, PSA 65.94, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c(C)n1
InChIKey: OEBLNQRBMMRVDK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.44, ALogP 3.76, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccc(F)nc2)CC1
InChIKey: QQVUXENLUIUCMJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 335.37, ALogP 3.29, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: WORSZPDWEGVQNR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.45, ALogP 3.32, HBA 5, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FGSRUDZYLYKIIO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.41, ALogP 2.18, HBA 6, HBD 2, PSA 94.47, QED 0.78
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1
InChIKey: AXNVOZYZWQKYNZ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cncnc2)CC1
InChIKey: LCCVAFNHKYZRIL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): COc1ncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)cn1
InChIKey: FLORMQPGMJTURD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.4, ALogP 2.55, HBA 5, HBD 1, PSA 64.27, QED 0.9
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cnc(O)nc2)CC1
InChIKey: ZSYKEZDVVNCGSQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 334.37, ALogP 2.25, HBA 5, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: ULGNQMQAXLOXHB-PKUWUEBNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.48, ALogP 3.28, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIKey: OUYYJIKUXWSIGZ-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.45, ALogP 3.19, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): NC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: OASXAPUIZDEBLF-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc3c(c2)OCCO3)nn1
InChIKey: DIGPDAZRKPEXJN-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 539.57, ALogP 1.57, HBA 10, HBD 0, PSA 133.16, QED 0.41
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CCCF)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: UZWRRGVJNFNZSJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.58, ALogP 3.43, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(O)C(F)(F)F)C1
InChIKey: UZRULJNSSUAOBU-UUCWOBOSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 554.53, ALogP 2.6, HBA 7, HBD 2, PSA 87.16, QED 0.52
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: WXRJQYAAIDCOMB-MOXWOTFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.53, ALogP 3.63, HBA 6, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccccc2)c1
InChIKey: FQRNTSVPJPARKR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.49, ALogP 5.47, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(NC(=O)c2ccccc2)c1
InChIKey: FKSQLCRHSOYOBT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.51, ALogP 5.06, HBA 2, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BWQIHKWUGIGUMO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.57, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: REIGKQVKODWANW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.51, ALogP 5.39, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(Oc2ccccc2)c1
InChIKey: QZHUGIIACHSSON-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.48, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: IIDVYQCJAIZDFB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.51, ALogP 5.21, HBA 1, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COc1cccc(C#Cc2cccc(CN(Cc3ccccc3)C(=O)NC(C)C)c2)c1
InChIKey: YDDHJLLOPDWTPO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1ccc(C#Cc2cccc(CN(Cc3ccccc3)C(=O)NC(C)C)c2)cc1
InChIKey: HFTATOXSZLPRMO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(Cl)c2)c1
InChIKey: VWRADFNCHCVDPR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.95, ALogP 5.86, HBA 1, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: VHDDVMOBBOZRTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.95, ALogP 5.86, HBA 1, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1
InChIKey: IHVBDSVTYYENPB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.5, ALogP 6.23, HBA 1, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: PNJXCOLTMPBWJC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 450.5, ALogP 6.23, HBA 1, HBD 1, PSA 32.34, QED 0.46