lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Oc2c(NCCOc3ncccn3)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.O
InChIKey: UZTMKGQEOQGCKR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 550.64, ALogP 4.66, HBA 10, HBD 2, PSA 137.45, QED 0.25
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccc3ccccc23)c1.O
InChIKey: KUKVKNCIIFUDOW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 600.7, ALogP 6.38, HBA 9, HBD 1, PSA 121.76, QED 0.17
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1.[Na+]
InChIKey: OJXYPVYWNIMFAP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 554.07, ALogP 5.45, HBA 8, HBD 1, PSA 116.19, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O
InChIKey: WRRSFOZOETZUPG-FFHNEAJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CSc1cnc(OCCOc2ncnc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1.O.[Na+]
InChIKey: SGFDXCKUTSXQDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 565.72, ALogP 5.52, HBA 9, HBD 1, PSA 116.19, QED 0.2
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCc2ncccn2)c1.O
InChIKey: OUGZRVBRIGSRMD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 549.65, ALogP 5.18, HBA 9, HBD 1, PSA 125.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3cccc4ccccc34)ncnc2OCCOc2ncc(Br)cn2)cc1.O
InChIKey: GHGKPGKEEVXFLY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 592.48, ALogP 5.42, HBA 8, HBD 1, PSA 116.19, QED 0.23
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(Cl)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.O=C1C2=C(CCCC2)c2ccccc21
InChIKey: QEOKESVNCJABJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 761.1
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.O
InChIKey: GKGMPRYCKPTCKE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 584.5, ALogP 5.39, HBA 8, HBD 1, PSA 116.19, QED 0.25
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccn3)cn2)cc1.O
InChIKey: PCUIKKWUDWDAKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 596.71, ALogP 5.86, HBA 9, HBD 1, PSA 129.08, QED 0.2
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JIFSOVRQDDYNAH-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L, lysosomal cysteine protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.53, ALogP 3.12, HBA 4, HBD 2, PSA 120.9, QED 0.25
Compound (SMILES): O=C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QVDJMLQSYRSZKC-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L, lysosomal cysteine protease
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 446.5, ALogP 3.16, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: BLMILYYCUIENEO-YPOZYFJESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1585.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: YCOJFMULTKCTGW-YPOZYFJESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1585.83
Compound (SMILES): C[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-BGNUVLEZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1ccc(Cl)cc1)N(C)C2c1ccc(Cl)cc1
InChIKey: QRAPNWUNVRQZHN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.45, ALogP 4.33, HBA 7, HBD 0, PSA 76.15, QED 0.4
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc3ccccc3n1)N(C)C2c1ccc2ccccc2n1
InChIKey: UHYKARPTRKJNJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.6, ALogP 3.34, HBA 9, HBD 0, PSA 101.93, QED 0.29
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc(F)cc1)N(C)C2c1ccc(F)cc1
InChIKey: ZEWPCTBEIMKDSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1 at 10 umol/L
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.49, ALogP 2.53, HBA 7, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CN1CC2(C(=O)O)C(=O)C(C(=O)O)(C1)C(c1ccccc1)N(C)C2c1ccccc1
InChIKey: UZTWOABUVUBPJK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1 at 10 umol/L
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.45, ALogP 2.07, HBA 5, HBD 2, PSA 98.15, QED 0.75
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(F)c1)N(C)C2c1cccc(F)c1
InChIKey: FULKUASFWUWDLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.49, ALogP 2.53, HBA 7, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(C)c1)N(C)C2c1cccc(C)c1
InChIKey: AVWRCQVFTFTWCN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]-CI 977 rat Opioid receptor kappa 1 at 10 umol/L
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.56, ALogP 2.86, HBA 7, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(O)c1)N(C)C2c1cccc(O)c1
InChIKey: TYWLIXICQKUFQP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]-CI 977 rat Opioid receptor kappa 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.51, ALogP 1.66, HBA 9, HBD 2, PSA 116.61, QED 0.51
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIKey: NXOACBKUEYYEQP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]-CI 977 rat Opioid receptor kappa 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.48, ALogP 1.04, HBA 9, HBD 0, PSA 101.93, QED 0.51
Compound (SMILES): COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc(OC)cc1)N(C)C2c1ccc(OC)cc1
InChIKey: CWTUNBLSCVUUKE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1 at 10 umol/L
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.56, ALogP 2.26, HBA 9, HBD 0, PSA 94.61, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIKey: NZRRTMHAEXDSSU-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.31, ALogP -0.06, HBA 6, HBD 1, PSA 113.45, QED 0.56
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CP(=O)(O)OCCc1ccccc1.[Cl-].[K+]
InChIKey: MYNJKHDWLQGTQW-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.41, ALogP 2.88, HBA 4, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SASWSEQJAITMKS-XSBZJUPLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 930.2, ALogP 4.7, HBA 10, HBD 6, PSA 228.05, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)CNC1=O
InChIKey: AYCBRUDZNRVKGK-SYPXWJKZSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Apparent binding affinity for non-vasorelaxant receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 2549.84
Compound (SMILES): O=C(Nc1ccc(Br)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: GOHRSBAAMXNGPQ-HHHXNRCGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.42, ALogP 6.45, HBA 3, HBD 1, PSA 58.64, QED 0.32
Compound (SMILES): O=C(Nc1ccc(I)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: SMIICNQKLXMADQ-HHHXNRCGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 574.42, ALogP 6.29, HBA 3, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIKey: OMKDCTIYUUPVEG-MHZLTWQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.97, ALogP 6.34, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to 10 mins followed 5-HT addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIKey: WTFSXDHGBRHXPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: SDIFQMIJZMPOMA-QNEDUEMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.35, ALogP 1.78, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): OCCCNc1cncc(-c2ncc(Nc3cccc(Cl)c3)cn2)c1
InChIKey: JBKMFQCOYQUYDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ccc(-c2ncncc2Nc2cccc(Cl)c2)cn1
InChIKey: MGTIACDPECYKLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(Cc2ccccc2)c1=O
InChIKey: WYOIQJXDUHZUAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]R-PIA binding to adenosine A1 receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 352.44, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)n1
InChIKey: FNULWBLUSGQXMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): OCCCNc1cccc(-c2cncc(Nc3cccc(Cl)c3)n2)n1
InChIKey: JQBYMWIDLDGUNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2cncc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: FANRZXFLTSHAKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cnccc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIKey: NNXZUOFTJNBGTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ncc(-c2cncc(Nc3cccc(Cl)c3)n2)o1
InChIKey: YMNUEHRMMXCIPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.79, ALogP 3.32, HBA 7, HBD 3, PSA 96.1, QED 0.57
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cncc(-c2cnc(Nc3cccc(Cl)c3)cn2)c1
InChIKey: OIPNJSPRAFNNTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ccc(-c3ccccn3)cn1)C2
InChIKey: IYZTVUCAOUBGHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 458.52, ALogP 5.44, HBA 6, HBD 1, PSA 71.37, QED 0.39
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(-c3ccccn3)cn1)C2
InChIKey: WQUZPRFCWILZJO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibitory concentration against phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 459.51, ALogP 4.84, HBA 7, HBD 1, PSA 84.26, QED 0.41
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(Br)cn1)C2
InChIKey: HZZQRGYYLYWJER-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibitory concentration against phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 461.32, ALogP 4.54, HBA 6, HBD 1, PSA 71.37, QED 0.47
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(-c3ccncc3)cn1)C2
InChIKey: JLDSXNHKACMUAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 459.51, ALogP 4.84, HBA 7, HBD 1, PSA 84.26, QED 0.41
Compound (SMILES): Cn1cncc1-c1ccc(N2Cc3c(nc4ccccc4c3O)C2c2ccc3c(c2)CCO3)nc1
InChIKey: LZIMQRPTGQTCJP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 461.53, ALogP 4.78, HBA 7, HBD 1, PSA 76.3, QED 0.42
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2
InChIKey: YFLMNOXPPJOBCJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibitory concentration against phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 448.48, ALogP 4.96, HBA 7, HBD 1, PSA 72.64, QED 0.42
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ccccn1)C2
InChIKey: NPQHDOLBQQVPMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 381.44, ALogP 4.38, HBA 5, HBD 1, PSA 58.48, QED 0.56
Compound (SMILES): Cc1ncc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)n1Cc1ccccc1
InChIKey: DSHDAYCKUUJXPF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 552.64, ALogP 6, HBA 8, HBD 1, PSA 89.19, QED 0.28
Compound (SMILES): OCCCNc1ccc(-c2cncc(Nc3cccc(Cl)c3)n2)nc1
InChIKey: XJKHFVURJJPEDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ncc(-c2cncc(Nc3cccc(Cl)c3)n2)s1
InChIKey: UJWGPYCAVBVVHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.86, ALogP 3.79, HBA 7, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ccc(-c3cncn3Cc3ccccc3)cn1)C2
InChIKey: YFJZTISMEVURGQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 537.62, ALogP 6.29, HBA 7, HBD 1, PSA 76.3, QED 0.28
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3occc3c1)N(c1ncc(-c3ccccn3)cn1)C2
InChIKey: YLQCRBXVRGQUBV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 457.49, ALogP 5.65, HBA 7, HBD 1, PSA 88.17, QED 0.37
Compound (SMILES): Cc1ncc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)n1C
InChIKey: YNUXXMJVZSTPFZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 476.54, ALogP 4.48, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(-c3cccnc3)cn1)C2
InChIKey: OZFGMEDIACSMLO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 459.51, ALogP 4.84, HBA 7, HBD 1, PSA 84.26, QED 0.41
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)s1
InChIKey: OJCCUUBHNGTDNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.82, ALogP 6.57, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C)c2)cc1
InChIKey: CMTARQWHHVZZMC-LJAQVGFWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.64, ALogP 6.41, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIKey: BBKPNYHSDCZFPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.82, ALogP 6.57, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)OCO3)N(c1ncc(-c3cccnc3)cn1)C2
InChIKey: AKRKBCPZPCYVPG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 461.48, ALogP 4.63, HBA 8, HBD 1, PSA 93.49, QED 0.42
Compound (SMILES): Oc1c2c(nc3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccccn3)cn1)C2
InChIKey: WQUZPRFCWILZJO-AREMUKBSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 459.51, ALogP 4.84, HBA 7, HBD 1, PSA 84.26, QED 0.41
Compound (SMILES): Oc1c2c(nc3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ccccn1)C2
InChIKey: NPQHDOLBQQVPMG-HSZRJFAPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 381.44, ALogP 4.38, HBA 5, HBD 1, PSA 58.48, QED 0.56
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ccc(-n3ccnc3)cc1)C2
InChIKey: ZCEJGYXDDZGNNQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 446.51, ALogP 5.17, HBA 6, HBD 1, PSA 63.41, QED 0.41
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ccc(-c3ccccn3)nc1)C2
InChIKey: PQOYPPUGRGEVJD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 458.52, ALogP 5.44, HBA 6, HBD 1, PSA 71.37, QED 0.39
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1
InChIKey: PIQKCFMGYGBVIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.34, ALogP 5.42, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIKey: VZVKCHVLMNXLHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.38, ALogP 5.29, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C(F)(F)F)cc1
InChIKey: LXHJQKRDYPVDAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 497.35, ALogP 6.3, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cn1
InChIKey: IZZAUGOELHTXOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 464.78, ALogP 5.33, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: JHZQLCVGUFCRSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 464.78, ALogP 5.4, HBA 4, HBD 1, PSA 58.36, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PGXDLZYAKFSBNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.83, ALogP 7.01, HBA 3, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PLTSATGWXQRBDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: RQFDHAZJXWQQBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.82, ALogP 6.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: KKEBVIMUGTZZBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: OGHUHFAJQSONNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.77, ALogP 5.55, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SMEFNROEYLLVDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.82, ALogP 6.33, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: GJJWPAHIGGXADY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.77, ALogP 4.78, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1c(C(=O)N[C@H]2CC[C@H](O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: QODRGVWMWOLMTE-SAABIXHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.81, ALogP 5.84, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: AIRRFXOPAYAPCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.78, ALogP 6.48, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Cl
InChIKey: QTKOMAQFGBXVHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.21, ALogP 6.28, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br
InChIKey: CQOANAPFFHXAMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.67, ALogP 6.39, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CF
InChIKey: RYVRPEABVWJUDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.79, ALogP 6.1, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for Human Melanocortin 3 receptor expressed in L-cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1570.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: QBYHLGIJWBFDGJ-IIJHQOGRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1609.82
Compound (SMILES): O=C1c2c(c(O)c3ccccc3c2O)C(=O)N1Cc1ccc(F)cc1
InChIKey: FDMFVULYQJZPBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 337.31, ALogP 3.19, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CC3CCC2C3)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: LZYLXHWIPFCZKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.82, ALogP 6.73, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)NOC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PNYCYGVLNOKFSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.77, ALogP 6.27, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HQHBPIPKHVSEIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.78, ALogP 7.76, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1C
InChIKey: MVVWQUKKYBOCHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.77, ALogP 6.29, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IVSBKGWMJJCQHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.75, ALogP 6.76, HBA 4, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WNXQBBUGKOCHSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: UEZSMNDTKLDUHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.84, ALogP 7.26, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)CC1
InChIKey: WMLNAQMZKRNUAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.41, ALogP 1.94, HBA 7, HBD 2, PSA 123.93, QED 0.48
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1CC1CCCCC1
InChIKey: BHYMEERNNUVKJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.34, ALogP 2.22, HBA 6, HBD 2, PSA 103.62, QED 0.65
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)c2c(c(O)c3nccnc3c2O)C1=O
InChIKey: RUGIXSZMKDPQRI-SECBINFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.32, ALogP 2.4, HBA 6, HBD 2, PSA 103.62, QED 0.55
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)c2c(c(O)c3nccnc3c2O)C1=O
InChIKey: RUGIXSZMKDPQRI-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.32, ALogP 2.4, HBA 6, HBD 2, PSA 103.62, QED 0.55
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: VEFGLQYWRYFZCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.27, ALogP 1.57, HBA 8, HBD 2, PSA 122.08, QED 0.5
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: LVMHXKKINOFMTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 365.3, ALogP 1.57, HBA 8, HBD 2, PSA 122.08, QED 0.52
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1CCc1ccc2c(c1)OCO2
InChIKey: ZAMYATWIVFJANE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.33, ALogP 1.61, HBA 8, HBD 2, PSA 122.08, QED 0.52
Compound (SMILES): O=C1c2c(c(O)c3ncccc3c2O)C(=O)N1Cc1cccc(Br)c1
InChIKey: DZENDDKBGDEESO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.2, ALogP 3.2, HBA 5, HBD 2, PSA 90.73, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl
InChIKey: BRKGGFYGJOKMTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FHNLUGMXKXPEFR-VKYCMGGFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-JDFSLKTNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1567.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKHXBJLIBJDJMV-KQWISETMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1602.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: BNFMIJIYXXMTHD-AXXQZHOQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1627.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FLQGGHIOZAPIQO-JDFSLKTNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1552.76
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XIRHISFCEKCBJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.78, ALogP 5.5, HBA 5, HBD 1, PSA 73.95, QED 0.54
Compound (SMILES): Cc1ccc2c(O)c3c(c(O)c2n1)C(=O)N(Cc1cccc(Br)c1)C3=O
InChIKey: ZEPRREDCJRFISD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.23, ALogP 3.51, HBA 5, HBD 2, PSA 90.73, QED 0.5
Compound (SMILES): O=C1c2c(c(O)c3nnccc3c2O)C(=O)N1Cc1cccc(Br)c1
InChIKey: WNUTUWCULFLNKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.19, ALogP 2.6, HBA 6, HBD 2, PSA 103.62, QED 0.51
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(Br)c1
InChIKey: IQYUWUKJUGBOBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.19, ALogP 2.6, HBA 6, HBD 2, PSA 103.62, QED 0.51