lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3ncnc4[nH]cnc34)CC2)c1
InChIKey: JQTZFZMMDQGUIA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 < 39 nM (pChEMBL 7.408999919891357)
Descriptors: MW 392.23, ALogP 3.3, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=C(O)CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[nH]1
InChIKey: ZMNCGKQJUYNKMG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 24345 nM (pChEMBL 4.610000133514404)
Descriptors: MW 497.35, ALogP 3.35, HBA 7, HBD 2, PSA 108.41, QED 0.54
Compound (SMILES): O=C(O)COc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: NXLAQFZWXQNOCF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.32, ALogP 3.5, HBA 8, HBD 1, PSA 97.67, QED 0.57
Compound (SMILES): O=C(O)CNc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: YLODXNZMRTUOCX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 482.34, ALogP 3.53, HBA 8, HBD 2, PSA 100.47, QED 0.55
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT-mediated [3H]MTX uptake expressed in chinese hamster R2 cells at pH 6.8 by dixon plot analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1cccc(OS(=O)(=O)CCCC(F)(F)F)c12
InChIKey: APHPCCFKNLGWNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1ccc(OS(=O)(=O)CCCC(F)(F)F)cc12
InChIKey: HPDMNNUFZUXDAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor
Measurement: Ki = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1cc(OS(=O)(=O)CCCC(F)(F)F)ccc12
InChIKey: CBZVDIYCYHLKDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1c(OS(=O)(=O)CCCC(F)(F)F)cccc12
InChIKey: PVCNQMYZXUENKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1Oc1c(cccc1OS(=O)(=O)CCCC(F)(F)F)C2
InChIKey: HQSKDKMKFHMNMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.37, ALogP 5.32, HBA 5, HBD 0, PSA 76.39, QED 0.38
Compound (SMILES): Nc1ncnc2c1O[C@@H](c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CO2
InChIKey: AOVBNRRYULZZSN-XJKCOSOUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.42, ALogP 3.32, HBA 6, HBD 2, PSA 107.56, QED 0.85
Compound (SMILES): Nc1ncnc2c1O[C@H](c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CO2
InChIKey: AOVBNRRYULZZSN-XEZPLFJOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.42, ALogP 3.32, HBA 6, HBD 2, PSA 107.56, QED 0.85
Compound (SMILES): N#CC[C@H]1CC[C@H](c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1
InChIKey: ANLQIPIJDXZXNV-CKEIUWERSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 350.42, ALogP 3.76, HBA 6, HBD 1, PSA 94.05, QED 0.91
Compound (SMILES): CC1(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)COc2ncnc(N)c2O1
InChIKey: PTURRLPBGFGSSH-OLZRQOMDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 383.45, ALogP 3.49, HBA 6, HBD 2, PSA 107.56, QED 0.83
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: KDGPRHWWBZBOLO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.28, ALogP 2.28, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(Cl)cccc12
InChIKey: DEFUQFJLENSELG-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.1, ALogP 6.14, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(Cl)cccc12
InChIKey: MZSXUPHOLCLGAB-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 542.08, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)nc2)c(=O)c2c(Cl)cccc12
InChIKey: VRIFYSIPJVANGN-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.08, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.36
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NBFUWAZCTFNPEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.38, ALogP 2.93, HBA 7, HBD 1, PSA 86.92, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: GPKBJJOYVKRXDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.85, ALogP 3.98, HBA 7, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: IANWPTGPFXUVHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 463.3, ALogP 4.08, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: HOFPPTWCRGPGPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.4, ALogP 4.34, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: HUMDDPHIXCVUQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.5, ALogP 4.99, HBA 7, HBD 2, PSA 102.03, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: QGEYZXFBILCLTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 436.84, ALogP 4.11, HBA 7, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: KSUXXDJXSWDZQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 481.29, ALogP 4.22, HBA 7, HBD 2, PSA 102.03, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: IFGNHXBTZHXCAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.39, ALogP 4.48, HBA 7, HBD 2, PSA 102.03, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NIHMMOSZQQBTLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 478.49, ALogP 5.13, HBA 7, HBD 2, PSA 102.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: FNZDDMLRPNSKOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 448.87, ALogP 3.98, HBA 8, HBD 2, PSA 111.26, QED 0.43
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: MBQDUNUKUGTDDX-MSEWRSJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.53, ALogP 4.52, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: CHXGVUFRAUAFHM-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.54, ALogP 4.25, HBA 6, HBD 3, PSA 91.51, QED 0.45
Compound (SMILES): NC(=O)Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cc1
InChIKey: LJAWGNFSXAWFQQ-RVWIWJKTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.58, ALogP 3.55, HBA 5, HBD 4, PSA 116.14, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: WANRYTYAXACNHP-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.54, ALogP 3.92, HBA 6, HBD 3, PSA 95.17, QED 0.45
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: QPEQRQQPWVTPFP-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.56, ALogP 4.26, HBA 7, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](n3ccccc3=O)CC2)C1
InChIKey: OWPZOIUERRHILB-HDICACEKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.51, ALogP 3.14, HBA 6, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: ALAVGBJMBKWLAD-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.51, ALogP 4.01, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C#N)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: YMWLGNDIOUYMFZ-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.47, ALogP 2.89, HBA 6, HBD 2, PSA 85.98, QED 0.76
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C4CCCCC4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: BPTIGDWWEZBMFT-RVWIWJKTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.6, ALogP 4.94, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: QTKVWRRRHCBCAH-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.52, ALogP 2.93, HBA 7, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(=O)O)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XZAJJVGHCXUBKX-JNSHFYNHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.47, ALogP 2.45, HBA 6, HBD 3, PSA 99.49, QED 0.62
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: AFBZMWCSHPIYMB-JNSHFYNHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.48, ALogP 1.85, HBA 6, HBD 3, PSA 105.28, QED 0.62
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](CO)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: LDEUNNVWDAAUOC-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 439.48, ALogP 2.36, HBA 6, HBD 3, PSA 82.42, QED 0.64
Compound (SMILES): CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: NLACPXOSKRJIGO-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 467.54, ALogP 3.4, HBA 6, HBD 2, PSA 71.42, QED 0.62
Compound (SMILES): C=CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: XSTSZTTUPFLRLY-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.55, ALogP 3.57, HBA 6, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](O)CC2)C1
InChIKey: JHOIOEADFLDOHZ-OKILXGFUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.43, ALogP 2.1, HBA 5, HBD 4, PSA 93.28, QED 0.6
Compound (SMILES): CCO[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: CVZMFXLZFUQQCZ-IYBDPMFKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.48, ALogP 3.14, HBA 5, HBD 3, PSA 82.28, QED 0.62
Compound (SMILES): C=CCO[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: USSMAYHMTCOLDZ-CALCHBBNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.49, ALogP 3.31, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: KHGASTLPNIZCGV-XBXGTLAGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.44, ALogP 2.06, HBA 5, HBD 4, PSA 99.07, QED 0.6
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: ULYVIQRDWMYXRX-OTVXOJSOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.54, ALogP 1.65, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: HQGJCOXCZNLUFA-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.52, ALogP 4.51, HBA 7, HBD 2, PSA 88.86, QED 0.5
Compound (SMILES): O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: NAWKYIASORHDMZ-UEDWGHLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.59, ALogP 3.71, HBA 8, HBD 3, PSA 100.88, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
InChIKey: GUQNHCGYHLSITB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of recombinant PKN2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(N4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: WMASPOZRAFIGIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.46, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
InChIKey: YCXMKEVLJQGEKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.47, ALogP 5.69, HBA 8, HBD 2, PSA 101.08, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIKey: ZKXNIXASIHIFMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.46, ALogP 5.71, HBA 7, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: MAYIXESJSMZIQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.5, ALogP 6.41, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: NHAXYOVOGZMIOE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.4
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
InChIKey: VJVZPGBCTGRTJD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.41, ALogP 5.27, HBA 7, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: JRNKRQYSMCFYPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 493.33, ALogP 4.09, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1
InChIKey: AOWMFZKPFZJQQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.43, ALogP 4.35, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccccc5)cc4)nn23)cc1
InChIKey: LDEYXGQBPXBMAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 490.53, ALogP 5, HBA 8, HBD 2, PSA 111.26, QED 0.35
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12)c1ccccc1
InChIKey: RYBPFUFSJMUWFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.5, ALogP 4.78, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIKey: ZLWUFRPZUYGAQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 493.96, ALogP 5.29, HBA 7, HBD 1, PSA 90, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: XCYYIXALRSAHCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.54, ALogP 4.64, HBA 8, HBD 1, PSA 99.23, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: JQRNGVKMZOUSEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.54, ALogP 4.56, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: PBCDTRNGAOFYSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 491.53, ALogP 4.7, HBA 7, HBD 1, PSA 90, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: RSHXMMUOXAIBLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.44, ALogP 5.33, HBA 7, HBD 1, PSA 90, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: HYZGGNZNVAYPFO-CXGRPWHSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 614.67, ALogP 5.08, HBA 8, HBD 3, PSA 109.75, QED 0.36
Compound (SMILES): NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: DFOPMFXQYWVKQK-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 558.56, ALogP 3.65, HBA 8, HBD 3, PSA 123.74, QED 0.42
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: BFNOLBZMRSIRMC-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.49, ALogP 2.92, HBA 6, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3noc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: XODCWPJDJRYTNL-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.48, ALogP 3.18, HBA 7, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: HLMHWYIWIILJEU-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.55, ALogP 3.41, HBA 7, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2cccnc12
InChIKey: BLWSTOKILHXFGZ-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 507.64, ALogP 4.88, HBA 6, HBD 1, PSA 80.12, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCOc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(Cl)cccc12
InChIKey: NQRUBKWGBPZKBW-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.07, ALogP 5.59, HBA 6, HBD 1, PSA 76.46, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)ccc(F)c12
InChIKey: RNZVZOQUASDNJY-AREMUKBSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 543.62, ALogP 5.16, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)cccc12
InChIKey: XRQFCDBUTIVNTI-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 525.63, ALogP 5.02, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): COc1cc(O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1
InChIKey: VOYHBEQAOUCNID-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein 7 using Abz-KLYSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 302.28, ALogP 2.68, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c1O
InChIKey: ZFQBRSSPULXABF-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 602.55, ALogP 5.35, HBA 12, HBD 4, PSA 178.26, QED 0.19
Compound (SMILES): COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)O[C@H](C)C4)C(=O)O[C@H](C)C3
InChIKey: CJKYODJTBJDEJI-VXGBXAGGSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 546.53, ALogP 4.7, HBA 10, HBD 4, PSA 151.98, QED 0.27
Compound (SMILES): Cc1cccc(Nc2nc(OCCN)ncc2C(N)=O)c1
InChIKey: WHVGSXCRWGRKGN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.32, ALogP 0.97, HBA 6, HBD 3, PSA 116.15, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)ncc2C(N)=O)c1
InChIKey: FZMCQVGUQKFBIJ-CYBMUJFWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCNC3)ncc2C(N)=O)c1
InChIKey: FZMCQVGUQKFBIJ-ZDUSSCGKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): C=CCn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(=O)OCC)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: BDWRIURLGQMQKO-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 507.56, ALogP 3.58, HBA 7, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC(F)(F)F)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: JDJZCKOOSFAVKN-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.52, ALogP 3.95, HBA 7, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: BSPCGOZVENCINN-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.52, ALogP 2.32, HBA 8, HBD 3, PSA 131.58, QED 0.49
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(S(C)(=O)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: OKJTXDQDWLLOMB-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.58, ALogP 2.2, HBA 9, HBD 2, PSA 122.63, QED 0.48
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNC3=NC(Cc4ccccc4)c4ccc(C(F)(F)F)cc43)C2)CC1
InChIKey: MYRGKAVLHHTTPL-HXNQRKCUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.63, ALogP 4.26, HBA 6, HBD 2, PSA 83.03, QED 0.48
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C4CCCC4)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: FYZNJPJSHPKWIX-MSEWRSJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 535.61, ALogP 4.5, HBA 7, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: GWGRACKHWJVFCC-RVWIWJKTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.55, ALogP 4.53, HBA 5, HBD 2, PSA 62.19, QED 0.54
Compound (SMILES): CN(C)c1cccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)c1
InChIKey: NNTVFWNDCFPONC-CXGRPWHSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.62, ALogP 4.6, HBA 6, HBD 2, PSA 65.43, QED 0.47
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1
InChIKey: YXXGTVBNVRVOKC-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.52, ALogP 3.92, HBA 5, HBD 3, PSA 85.94, QED 0.51
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: STKWJCBTZQGCNO-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.54, ALogP 4.22, HBA 5, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cccnc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: DPMNRWVBWPCZHV-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.54, ALogP 3.93, HBA 6, HBD 2, PSA 75.08, QED 0.55
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: SYJSQOHBESPDKE-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.57, ALogP 3.93, HBA 7, HBD 2, PSA 84.31, QED 0.5
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: BJIIFQCSJMKUPV-UEDWGHLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.57, ALogP 4.23, HBA 6, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1
InChIKey: VIVZXPJCCFWJDH-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.54, ALogP 3.98, HBA 6, HBD 3, PSA 85.94, QED 0.5
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XBPRBIMQCWCMJS-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: KODYZMOGJJLGIT-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: OUBSBSYAMLKCPV-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.57, ALogP 3.38, HBA 8, HBD 3, PSA 118.17, QED 0.46
Compound (SMILES): O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1
InChIKey: UZVFZTWEBLXYKJ-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.6, ALogP 3.44, HBA 8, HBD 3, PSA 95.31, QED 0.42
Compound (SMILES): Cc1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: QESGQSXZLHDYTQ-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 506.6, ALogP 4.3, HBA 7, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CCc1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: PGRNRBAPTURBFI-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.63, ALogP 4.55, HBA 7, HBD 2, PSA 75.08, QED 0.48
Compound (SMILES): CC(C)c1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: WLCRNAWGAIMIQQ-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.65, ALogP 5.11, HBA 7, HBD 2, PSA 75.08, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: NHCDDUNWYVJRPS-NQLNTKRDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 588.79, ALogP 10.13, HBA 6, HBD 0, PSA 67.13, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: AABHSZUTAUSICN-HZJYTTRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 558.76, ALogP 10.12, HBA 5, HBD 0, PSA 57.9, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: GVZWPCDBHBSBHJ-KHPPLWFESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 590.8, ALogP 10.35, HBA 6, HBD 0, PSA 67.13, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: GIGIGVBVJACSBJ-KTKRTIGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 560.78, ALogP 10.34, HBA 5, HBD 0, PSA 57.9, QED 0.08
Compound (SMILES): CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: MGCSMWCSVJYFBV-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.47, ALogP 5.36, HBA 6, HBD 0, PSA 67.13, QED 0.37
Compound (SMILES): CC[C@H](C)C(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: MBOVWBBJDJPNSN-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.44, ALogP 5.35, HBA 5, HBD 0, PSA 57.9, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)n1
InChIKey: BMLUECIKNCZOMW-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.55, ALogP 3.26, HBA 7, HBD 2, PSA 80.01, QED 0.56
Compound (SMILES): C#C[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: PSWNFJQWICYKCD-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.48, ALogP 3, HBA 5, HBD 2, PSA 62.19, QED 0.71
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: ZZFKFTVPUSBMNB-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.53, ALogP 4.19, HBA 7, HBD 2, PSA 92.52, QED 0.5
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1
InChIKey: FQXDXSUCYIDGPA-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.53, ALogP 4.24, HBA 7, HBD 2, PSA 83.29, QED 0.55