lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MKDLVNDURLPYMP-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 418.45, ALogP 3.05, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): O=C(O)C(CS)C1CCNCC1
InChIKey: AYOUKDACKXEDFA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)N1CCCC(C(CS)C(=O)O)C1
InChIKey: HNBJSRXHGCYXNR-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): O=C(O)C(CS)C1CCCNC1
InChIKey: ZEKJYPSRDZCIDP-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)N1CCC(C(CS)C(=O)O)CC1
InChIKey: NDKUATGVOUGBIH-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): CC(=N)N1CCC(C(CS)C(=O)O)CC1
InChIKey: ODTIDKLOSIANQV-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 230.33, ALogP 1.33, HBA 3, HBD 3, PSA 64.39, QED 0.39
Compound (SMILES): NCC(=O)N1CCC(C(CS)C(=O)O)CC1
InChIKey: NPCZDASYWFJQJA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.33, ALogP -0.19, HBA 4, HBD 3, PSA 83.63, QED 0.6
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(Cl)c(C(CS)C(=O)O)c1
InChIKey: DDXTYELBFUMBFH-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 273.75, ALogP 1.74, HBA 3, HBD 5, PSA 99.2, QED 0.33
Compound (SMILES): Nc1cccc(C(CS)C(=O)O)c1
InChIKey: WOYCAJIRNXWVLG-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 197.26, ALogP 1.37, HBA 3, HBD 3, PSA 63.32, QED 0.51
Compound (SMILES): N=C(N)c1ccc(C(CS)C(=O)O)cc1
InChIKey: RIFDSZLUNQNXHW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 224.28, ALogP 1.07, HBA 3, HBD 4, PSA 87.17, QED 0.35
Compound (SMILES): O=C(O)C(CS)CC1CCCNC1
InChIKey: XILWRBHKVRYWMD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)C(CS)CC1CCNCC1
InChIKey: ZYVSJXROQJSTDA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: GKXOETCIZGEUHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of calcium flux
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.08, ALogP 5.9, HBA 5, HBD 0, PSA 50.48, QED 0.25
Compound (SMILES): Cc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: SVYVANGGEXSFSF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.21, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): N#CCNC(=O)C1CC(F)(F)CCC1c1cnccc1-c1ccc(SCF)cc1
InChIKey: GJOBCXRHMCXBRY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.47, ALogP 4.93, HBA 4, HBD 1, PSA 65.78, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: YFKXPSSBZKHPEO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 336.2, ALogP 4.75, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CSc1ccc(-c2cnccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AJRNJDJUBJKIPH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.48, ALogP 4.63, HBA 4, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): CSc1ccc(-c2ncccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: DGVFVGNXSMNOJP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.48, ALogP 4.63, HBA 4, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): CSc1ccc(-c2c[n+]([O-])ccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: VCBDFTWLPGEPSD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 3.87, HBA 4, HBD 1, PSA 79.83, QED 0.35
Compound (SMILES): CSc1ccc(-c2c(C3CCC(F)(F)CC3C(=O)NCC#N)cc[nH]c2=O)cc1
InChIKey: PRMPFYDBURPTBI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.48, ALogP 3.92, HBA 4, HBD 2, PSA 85.75, QED 0.57
Compound (SMILES): CSc1ccc(-c2c[nH]c(=O)cc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: PQLBQAQERCGRPF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 3.92, HBA 4, HBD 2, PSA 85.75, QED 0.57
Compound (SMILES): CSc1ccc(-c2c(C3CCC(F)(F)CC3C(=O)NCC#N)nnn2Cc2ccccc2)cc1
InChIKey: VSXIBNPUZDZFBP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.57, ALogP 4.87, HBA 6, HBD 1, PSA 83.6, QED 0.38
Compound (SMILES): CSc1ccc(-c2nc(C)sc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: MBVPXUZJUNQONX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 421.54, ALogP 5, HBA 5, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): CSc1ccc(-c2cn(C)nc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: HKMXKYIDIHEDMF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.49, ALogP 3.97, HBA 5, HBD 1, PSA 70.71, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)N(C)C3=O)cc2)c2ccccc2n1
InChIKey: XTOUSIOCVVYRQR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3C(=O)NC(=O)N3C)cc2)c2ccccc2n1
InChIKey: LGAMIUMXRWOVGN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: PFPQINANHHJKFH-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 404.43, ALogP 2.06, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RWKNBRIIHLUCGT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-HFZDXXHNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-QFQXNSOFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Clc1cccc(-c2nncn2[C@@H]2CCc3ccccc32)c1Cl
InChIKey: BFQHGADJAGFRFX-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.22, ALogP 4.79, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-XHCCPWGMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-UZTOHYMASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-WINIVTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: FXJADKGLMYYRPW-AJTFRIOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-ATIYNZHBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-BKMJKUGQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UTQFFMUHRGYGFM-YIXXDRMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 472.55, ALogP 3.76, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BNMNXPAFKBDIBX-WIZGVZBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 545.6, ALogP 3.05, HBA 7, HBD 3, PSA 138.96, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-CGHJUBPDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: ATCZHZRQAQJGGH-YFIOFSHDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 515.57, ALogP 2.3, HBA 6, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): CCCCCCc1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: USXHUJLIZBGCGH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activation by luciferase assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 307.39, ALogP 4.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: XGSWAPNRKGOSKD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activation by luciferase assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: YVXGRBGGZCGCQZ-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 586.01, ALogP 4.64, HBA 6, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: RFEHSKWKBMZDQP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): CN(C)Cc1cc(Cl)ccc1Oc1ccc(F)cc1N
InChIKey: VGWZWTUCXSHPLP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 294.76, ALogP 3.92, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(Sc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: AXPUUJUJROBSFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)cc1N
InChIKey: OHJFVDWSPOXOQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 310.82, ALogP 4.27, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CN(C)Cc1cc(F)ccc1Oc1ccc(C#N)cc1N
InChIKey: RFKOISXFALCBEY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 285.32, ALogP 3.13, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(C#N)cc1N
InChIKey: SDYRCKWDADUUIF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 301.39, ALogP 3.49, HBA 4, HBD 1, PSA 53.05, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)cc1N
InChIKey: SCBUYXVBPQGCET-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 260.31, ALogP 3.26, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: JIEPFEWJSJUYOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.96, ALogP 4.43, HBA 7, HBD 2, PSA 96.22, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIKey: COCZJEZLXFFSJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 376.85, ALogP 3.06, HBA 7, HBD 3, PSA 105.01, QED 0.5
Compound (SMILES): O=c1[nH]c(C2CCC(N3CCC(c4ccccc4)CC3)C2)nc2ccccc12
InChIKey: LJIFLONRFXAXBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.5, ALogP 4.44, HBA 3, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): Brc1cccc2[nH]ncc12
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 178000 nM (pChEMBL 3.75)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1cccc2[nH]ncc12
InChIKey: CQTGQYVQJOJQCM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Ic1cccc2[nH]ncc12
InChIKey: CJQXSPSUIGJNJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 244.03, ALogP 2.17, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Clc1ccc2[nH]ncc2c1
InChIKey: FVNCILPDWNBPLK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Ic1ccc2[nH]ncc2c1
InChIKey: CGCHCLICSHIAAM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 244.03, ALogP 2.17, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Brc1ccc2cn[nH]c2c1
InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1ccc2cn[nH]c2c1
InChIKey: VUZQHUVRBPILAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Brc1cccc2cn[nH]c12
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1cccc2cn[nH]c12
InChIKey: WIYOYUQVNPTVQG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: YZVGXJBXRGLPRH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.52, ALogP 2.85, HBA 6, HBD 2, PSA 66.41, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1
InChIKey: QMQZDGQMFWZYJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): N=c1n(CCOc2ccccc2)c2ccccc2n1CCN1CCCCC1
InChIKey: LXXHJSPSMPODIJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.49, ALogP 3.49, HBA 5, HBD 1, PSA 46.18, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): COc1cc(N2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: WTVQMTFZYWXSRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.56, ALogP 4.94, HBA 6, HBD 0, PSA 71.55, QED 0.4
Compound (SMILES): C/C(=C\COCCCc1ccccc1)CC/C=C(\C)CCCN(C)C
InChIKey: ULIFWRJMAXGXAQ-CZYWBIRRSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of Saccharomyces cerevisiae oxidosqualene cyclase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.56, ALogP 5.65, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): C/C(=C\COCCCc1ccc(-c2ccccc2)cc1)CC/C=C(\C)CCCN(C)C
InChIKey: XHYXYKRRGPOGFO-OICAOKPUSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human oxidosqualene cyclase expressed in Pichia pastoris cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.65, ALogP 7.32, HBA 2, HBD 0, PSA 12.47, QED 0.23
Compound (SMILES): CCCCCCOC/C=C(\C)CC/C=C(\C)CCCN(C)C
InChIKey: DYKXYQSMPCJKBO-IRVPIMSSSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of Saccharomyces cerevisiae oxidosqualene cyclase
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 309.54, ALogP 5.6, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: YBQBUHQJMXMCKL-BWAHOGKJSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity to MCHR2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 5.17, HBA 4, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: OHOPDRRPSWGLIL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): O=C(O)CSc1nc2ccccc2[nH]1
InChIKey: UYNVBLJQBCTRKV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.24, ALogP 1.74, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIKey: KAZMQKPLIPWQNO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.73, ALogP 7.17, HBA 6, HBD 2, PSA 84.31, QED 0.22
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of rat plasma protein
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of rat plasma protein
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of rat plasma protein
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of rat plasma protein
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-NBHSMZAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2cc(C(=O)NO)sc2c1
InChIKey: ZZNJYJHJZHVNGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.38, ALogP 3.2, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): NC(=O)c1csc(C[C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5ncnc(N)c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: YXKGUPUWDNDYLE-OKEYGHNASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMP-dehydrogenase type 2
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 679.72, ALogP -4.89, HBA 18, HBD 8, PSA 317.32, QED 0.09
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(C)(=O)=O)CC2)CC3)cc1
InChIKey: PJHHSGILIGVDLH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.62, ALogP 2.05, HBA 8, HBD 1, PSA 127.83, QED 0.52
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCCc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: XTVZJIDRTVYPDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat CB1 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.54, ALogP 5.79, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@H](CO)CC(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: VHPXHLMBOHUIJE-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat CB1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.53, ALogP 4.56, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cccc(C#N)c3)ccn2)n1
InChIKey: HRMHLVHCCJWMPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 expressed in CHO cells assessed as phosphoinositide hydrolysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 314.35, ALogP 3.58, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](C)CC[C@H]2CCCO)c(O)c1
InChIKey: SUYPZIRZCXPMMW-TXTKFYIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.61, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WORIMYADZQJWOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.5, ALogP 3.94, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cc(F)cc(F)c3)ccn2)n1
InChIKey: CVBWBHLJBLFSFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 expressed in CHO cells assessed as phosphoinositide hydrolysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.32, ALogP 3.98, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: DYONFTIPRKDILH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.47, ALogP 2.78, HBA 6, HBD 0, PSA 85.8, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWVXCARJWQKEEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.47, ALogP 2.48, HBA 7, HBD 0, PSA 95.03, QED 0.46
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: FKSCKADVXKOVHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.47, ALogP 3.63, HBA 5, HBD 0, PSA 76.57, QED 0.5
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: DJIGPRSZPSXIPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.5, ALogP 4.02, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: POYHLPSNMADJRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.44, ALogP 3.24, HBA 5, HBD 0, PSA 76.57, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIKey: CYDFTQZJAGEURD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 1.87, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ZVXTVNOSCVWRDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.45, ALogP 2.24, HBA 6, HBD 0, PSA 82.14, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1
InChIKey: LKVVDEMKJBMVCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.32, ALogP 3, HBA 5, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: VNTJNTWECDSKEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: QSNRCGNYLFXFOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: FSSJQMKVADSYKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccn3)cn2)n1
InChIKey: AYAQMMIYEDUQLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 expressed in CHO cells assessed as phosphoinositide hydrolysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 290.33, ALogP 3.1, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc1
InChIKey: MIWLZYLGNNNLCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: GUQQKXFNVGXNPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 376.45, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIKey: NPWWBOWOGILZMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: QTYJUQRMKMPJND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.7, HBA 4, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: GCUYAWPJTIMKNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.91, ALogP 3.86, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: VBFCYYGBKWFUMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.45, ALogP 2.14, HBA 5, HBD 1, PSA 99.5, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: HASYDUIFQCRDMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 4.06, HBA 5, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12
InChIKey: QGNNSBSMEXYMLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.91, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIKey: GKCBNNYYHQNJLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.85, ALogP 2.61, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl
InChIKey: ZMGVNZVNVKVIJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 415.3, ALogP 3.27, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: IQWPULXCADODAK-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat CB1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.36, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: CMMQJXFGOBKVCU-LJAQVGFWSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.68, ALogP 4.86, HBA 6, HBD 3, PSA 123.13, QED 0.23
Compound (SMILES): CC(C)(Oc1cccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: BAUUYHPDJJBWOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.5, ALogP 5.16, HBA 6, HBD 1, PSA 85.03, QED 0.36
Compound (SMILES): CC(C)(Oc1cccc(CCN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SCYOVPVNCHEKBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.53, ALogP 5.2, HBA 6, HBD 1, PSA 85.03, QED 0.33
Compound (SMILES): CC(C)(Oc1cccc(CCCN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: BKNGSAABXGNYMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.56, ALogP 5.59, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CC(C)(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: KJPDQWIITYYRJG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SNZAYMMZFUAOCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.5, ALogP 5.16, HBA 6, HBD 1, PSA 85.03, QED 0.32
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28