lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc(O)c(C(=O)O)c2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZSEFNEXAYIXQJF-GSBAURSKSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1646.71
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: HBLLYJOWYYMLSE-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.42, ALogP 3.07, HBA 3, HBD 2, PSA 39.66, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: XUZHCCAAZQQUBN-LFIBNONCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.37, ALogP 3.02, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1
InChIKey: CPGNXFCTVHUOSI-KJPDKSBHSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 95250 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.46, ALogP 3.02, HBA 7, HBD 1, PSA 100.79, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc([C@@]3(O)C[C@H](CI)OC3=O)c3ccccc32)cc1
InChIKey: YALVAXXGZAEUBN-VLIAUNLRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.34, ALogP 3.12, HBA 6, HBD 1, PSA 85.6, QED 0.33
Compound (SMILES): CCSC[C@H]1C[C@](O)(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(=O)O1
InChIKey: QLBXWOOOPDBBRD-ZHRRBRCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 3.44, HBA 7, HBD 1, PSA 85.6, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc([C@@]3(O)C[C@H](CC#N)OC3=O)c3ccccc32)cc1
InChIKey: PCCOPHVIKANNGU-BTYIYWSLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 2.6, HBA 7, HBD 1, PSA 109.39, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc([C@@]3(O)C[C@H](CSC#N)OC3=O)c3ccccc32)cc1
InChIKey: MGBUCTJSPXJVHS-VFNWGFHPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 2.9, HBA 8, HBD 1, PSA 109.39, QED 0.48
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: FURUXTVZLHCCNA-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C
InChIKey: KOCGMVOWSRIEAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.47, ALogP 4.8, HBA 7, HBD 2, PSA 70.15, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
InChIKey: KVPNOQAXVUMKFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 547.5, ALogP 3.75, HBA 8, HBD 2, PSA 104.45, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1
InChIKey: KRGIXMSVPSMLII-JTHBVZDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 477.52, ALogP 2.88, HBA 7, HBD 3, PSA 119.01, QED 0.37
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-CAKYRVLISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-LLGBQNBKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1
InChIKey: SVJJDCWBAXTWLW-QJXXMTQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 526.51, ALogP 6.75, HBA 3, HBD 3, PSA 68.36, QED 0.31
Compound (SMILES): CCCCc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: BMPLUKAFWJYVJQ-WUKNDPDISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 471.69, ALogP 6.69, HBA 2, HBD 2, PSA 48.13, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NCC(=O)O
InChIKey: OKMLPKRGXRLVMI-VDTYLAMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 205.28, ALogP 0.53, HBA 3, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)O
InChIKey: OUSUIQLLVUDFMT-VQVTYTSYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 219.31, ALogP 0.92, HBA 3, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DPPTZNUVUSKYMF-WXHSDQCUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KSLQUEKUGQKSAJ-ICCXJUOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.4, ALogP 1.85, HBA 4, HBD 4, PSA 86.63, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: ASOTUXAPLNMLBP-DQYPLSBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: DOLNCCYFNWYJPI-DQYPLSBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): Nc1ccc(NC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc3c(c2)OCO3)cc1
InChIKey: ZXNFACJZSMSYCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.43, ALogP 4.24, HBA 6, HBD 4, PSA 131.36, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: JIKXDFOHRKWQIU-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: RZCHYBYQQJXXGU-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: NJJGKDPBXMIWPF-LJHODMEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BVTSBOHKQXLEPE-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: HRBJATPCNVWLGP-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(=O)O
InChIKey: KWBQBHZSTYVPSB-BPAFIMBUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: HSJQIQUIXIQNLN-XPGWFJOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: RUTFYHHMLQZRQB-XPGWFJOJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O
InChIKey: KZAYYAIBZWKHEY-UAOJZALGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.52, ALogP 3.86, HBA 4, HBD 3, PSA 75.63, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)O
InChIKey: UHSLUGVLSJUOHH-CWVNLOTRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)O
InChIKey: RBSIIEZEHKNSIW-CWVNLOTRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: SPKWKCKXVBTLTB-UAOJZALGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 469.53, ALogP 4.74, HBA 4, HBD 3, PSA 75.63, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: XQUOBCBFYSAISV-CWVNLOTRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 537.52, ALogP 5.76, HBA 4, HBD 3, PSA 75.63, QED 0.27
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F
InChIKey: ZUJPXZIUFHGAJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: QLWUWVNGTYIEIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 378.55, ALogP 3.61, HBA 5, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: ACZCVZUKGWGYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: GMJXFEMNNKZIHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDJMUWDIDQMYFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C1CC1
InChIKey: GYVLPHYAFKCJIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: FWLWAUDKOMJKDK-SYYKKAFVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 415.54, ALogP 2.87, HBA 4, HBD 1, PSA 55.47, QED 0.7
Compound (SMILES): CC(C)C(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDCFZCPGTKKFMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccccc1
InChIKey: AXDZGPVPBMNCMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 482.65, ALogP 5.08, HBA 5, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC2CCc3ccc(CCN4CCN(c5nsc6ccccc56)CC4)cc32)cc1
InChIKey: ZAAQJDPTTZJUDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.68, ALogP 5.39, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: JNZBHFXHCIXBOM-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 494.44, ALogP 3.63, HBA 4, HBD 1, PSA 55.47, QED 0.59
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(Cl)cc1
InChIKey: PHDDUIXSXSRRQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 517.1, ALogP 5.73, HBA 5, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(F)cc1
InChIKey: ZBUMCITULAAXBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(I)c(c34)C[C@H]21
InChIKey: AJDCYXYRCBVXFK-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 541.44, ALogP 3.48, HBA 4, HBD 1, PSA 55.47, QED 0.51
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1cccnc1
InChIKey: CXZDAMKDHUXFMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(O)c(c34)C[C@H]21
InChIKey: FJTBWSARWMWNOD-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.54, ALogP 2.58, HBA 5, HBD 2, PSA 75.7, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: AKTHZRZKYPJJRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 496.68, ALogP 5.01, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C(=O)N2CCN(c3ccccn3)CC2)CN1C
InChIKey: WMZQFLOCOUHOFA-SFGWALBWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.64, ALogP 3.59, HBA 5, HBD 1, PSA 55.47, QED 0.6
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c([S+](C)[O-])c(c34)C[C@H]21
InChIKey: HVBWRNGARSBLLO-AREQPRTKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 477.63, ALogP 2.61, HBA 5, HBD 1, PSA 78.53, QED 0.59
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(S(C)(=O)=O)c(c34)C[C@H]21
InChIKey: GMKQEBJHYYKMGI-SFGWALBWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 493.63, ALogP 2.28, HBA 6, HBD 1, PSA 89.61, QED 0.6
Compound (SMILES): O=C([C@H]1CN[C@@H]2Cc3c(Br)[nH]c4cccc(c34)[C@H]2C1)N1CCN(c2ccccn2)CC1
InChIKey: CQQQBUCNFNYLGF-WRWLIDTKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.41, ALogP 3.29, HBA 4, HBD 2, PSA 64.26, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: WLZVXPFXXASTLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 510.71, ALogP 5.4, HBA 5, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIKey: NTCCRGGIJNDEAB-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE using Mca-RPGFSAFK (Dnp)- OH as substrate by fluorescence plate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.32, ALogP 3.32, HBA 5, HBD 3, PSA 104.45, QED 0.54
Compound (SMILES): Cc1nnc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)[nH]1
InChIKey: HAQIFVQHRZHBAY-OVCLIPMQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.84, ALogP 4.55, HBA 5, HBD 2, PSA 92.01, QED 0.5
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: VKDLJRKGABZQNK-OMXJDXKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 529.43, ALogP 4.52, HBA 3, HBD 1, PSA 42.58, QED 0.53
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccco1
InChIKey: XBIPCIFARHCNNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 472.61, ALogP 4.67, HBA 6, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): CCN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: UMMKLUOMGXCWLU-SWWFSWNPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 543.46, ALogP 4.91, HBA 3, HBD 1, PSA 42.58, QED 0.51
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: KJKWEZOULJBPBG-SYYKKAFVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.57, ALogP 2.18, HBA 5, HBD 1, PSA 64.58, QED 0.66
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: CVRHJJACAHBCKK-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 480.01, ALogP 2.83, HBA 5, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: AWFDCTXCTHGORH-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CCn1c(N2CCN(C(=O)[C@@H]3C[C@@H]4c5cccc6[nH]c(Cl)c(c56)C[C@H]4N(C)C3)CC2)cccc1=O
InChIKey: YOSGAJFSIWFRCN-SFGWALBWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494.04, ALogP 3.31, HBA 5, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CCn1c(N2CCN(C(=O)[C@@H]3C[C@@H]4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)CC2)cccc1=O
InChIKey: HINUKPGHYMZLRL-SFGWALBWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 538.49, ALogP 3.42, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: RGBCNCAGFIDBCR-IHLLOCCUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 449, ALogP 4.13, HBA 3, HBD 1, PSA 42.58, QED 0.64
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: MNZMPCHHDZNYHL-AYPBNUJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.44, ALogP 4.78, HBA 3, HBD 1, PSA 42.58, QED 0.57
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccno1
InChIKey: LHFRREYTABIJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 473.6, ALogP 4.07, HBA 7, HBD 1, PSA 74.5, QED 0.46
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: GSWDCTMPNDMBDF-AYPBNUJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.89, ALogP 4.89, HBA 3, HBD 1, PSA 42.58, QED 0.52
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C(F)(F)F
InChIKey: NATFNVDYLPURMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: JYURLFGIJFZTQW-IHLLOCCUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 459.55, ALogP 3.38, HBA 5, HBD 1, PSA 85.72, QED 0.48
Compound (SMILES): CC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: IKINOGQZTQWAIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: BNPYZAAZLNWAPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: NLNAFNZFBHZFQC-AYPBNUJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494, ALogP 4.04, HBA 5, HBD 1, PSA 85.72, QED 0.44
Compound (SMILES): CCCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: KVDPUCCGORKFOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: OVPRAMLDKKOSKX-AYPBNUJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 538.45, ALogP 4.15, HBA 5, HBD 1, PSA 85.72, QED 0.4
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C1CC1
InChIKey: LSIUKLXQSPBSEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)C(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: FQBBSOFRGNNFDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: JRUPWIBSWDLMQK-OMXJDXKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 484.98, ALogP 4.41, HBA 3, HBD 1, PSA 42.58, QED 0.59
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1ccc(F)cc1
InChIKey: PHCUGENQVJPTLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: YCNYZBALHNTBHN-OMXJDXKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 491, ALogP 3.67, HBA 6, HBD 1, PSA 81.5, QED 0.46
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1cccnc1
InChIKey: GFQPGTMHAHWZHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: GZFMZJDVLOZLLL-OMXJDXKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: SMRNCXKQIBBTEA-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.61, ALogP 2.88, HBA 7, HBD 1, PSA 81.25, QED 0.48
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: APMKIUAVCAZQDA-AKCHCHLHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.05, ALogP 3.53, HBA 7, HBD 1, PSA 81.25, QED 0.45
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: OMAJOZIPAPZWEL-AKCHCHLHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 552.5, ALogP 3.64, HBA 7, HBD 1, PSA 81.25, QED 0.41
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: AWFDCTXCTHGORH-MDKPJZGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: GZFMZJDVLOZLLL-WIRVKHDMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): C[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CPXMPFPTEVZISR-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 509.48, ALogP 3.74, HBA 5, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): C[C@H](CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WFWGAWVCMNUSPE-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 470.38, ALogP 3.54, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ANCQOSJSIUWCQF-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.34, ALogP 3.43, HBA 5, HBD 2, PSA 95.94, QED 0.68
Compound (SMILES): CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDSNSUWRAQDGGL-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.37, ALogP 3.82, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FXJUXKWZBMDVAH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.46, ALogP 4.08, HBA 7, HBD 2, PSA 113.76, QED 0.35
Compound (SMILES): C[C@H](COC(=O)NCCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LANKVSTYFANTNF-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.43, ALogP 2.87, HBA 9, HBD 2, PSA 139.54, QED 0.35
Compound (SMILES): CC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRVMHMVGYPNSMM-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.39, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UGHMLJBMVXPYQL-YSSOQSIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.42, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): C[C@H](COC(=O)NC1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IUQLDNCIBQIYOD-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 515.46, ALogP 5.13, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): C[C@H](COC(=O)NC(C)(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VLVJRTOYCPNRMD-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.42, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): CCN(CC)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OREMVQODZWZFQC-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.42, ALogP 4.55, HBA 5, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): C[C@H](COC(=O)N1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YJVWYJVIHWQADX-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.41, ALogP 4.3, HBA 5, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): C[C@H](COC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QHHDMUXGAYEEEM-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 527.43, ALogP 3.69, HBA 7, HBD 2, PSA 113.76, QED 0.42
Compound (SMILES): C[C@H](CCOC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RQBDZAWPKUVTJV-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.46, ALogP 4.08, HBA 7, HBD 2, PSA 113.76, QED 0.38
Compound (SMILES): C[C@H](CCOC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XGXYZPGKHOYPJR-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.48, ALogP 4.47, HBA 7, HBD 2, PSA 113.76, QED 0.32
Compound (SMILES): CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YWMGGEBUJDQATE-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 569.51, ALogP 4.81, HBA 7, HBD 1, PSA 104.97, QED 0.34
Compound (SMILES): C[C@H](COC(=O)N(CCCn1ccnc1)CC1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SVRXZBPLMLXYSA-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 595.55, ALogP 5.2, HBA 7, HBD 1, PSA 104.97, QED 0.29
Compound (SMILES): CC(C)N(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZKLZSAACDZEQLJ-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 583.54, ALogP 5.2, HBA 7, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWBZOVFZMYPZCN-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.97, ALogP 4.22, HBA 6, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HKLRXCRZQQZDET-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 529.42, ALogP 4.73, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CAYZCIFYSFVVTI-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 545.88, ALogP 5.24, HBA 6, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): C[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: POIOTSUEZZWFIU-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 559.9, ALogP 5.59, HBA 6, HBD 0, PSA 84.74, QED 0.32
Compound (SMILES): CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DIKBTZFFACQGQU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 573.93, ALogP 5.98, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): C[C@H](CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NRAYTBIOBSHIAV-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 445.37, ALogP 3.6, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): CC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SCEQIMXCWARPCC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.39, ALogP 3.99, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CCC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UUSHJHKKWMREIS-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.42, ALogP 4.38, HBA 4, HBD 2, PSA 86.71, QED 0.5