lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C
InChIKey: SUGXSTKXEOJPRE-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 633.81, ALogP 2.43, HBA 8, HBD 5, PSA 179.58, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CSC1CCCCC1
InChIKey: HMCAWJFMGDIQPA-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 663.89, ALogP 4.73, HBA 7, HBD 5, PSA 145.44, QED 0.16
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
InChIKey: BARDCNRBSZCRHT-IUJFHHLOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 715.95, ALogP 4.85, HBA 8, HBD 4, PSA 160.13, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1
InChIKey: ZDNREZGMVZVUEL-XBTMSFKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 605.8, ALogP 2.01, HBA 8, HBD 5, PSA 176.5, QED 0.19
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: BYZVEFKGXBGMQU-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 691.89, ALogP 3.19, HBA 9, HBD 5, PSA 188.81, QED 0.17
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MRGXHFZESRGLTB-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 671.9, ALogP 4.49, HBA 7, HBD 4, PSA 150.9, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C
InChIKey: SFUMHJSTAUOKSS-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 637.88, ALogP 4.29, HBA 7, HBD 4, PSA 150.9, QED 0.22
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WKQCQHXLFWUDFJ-ZZDWIIDQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 675.89, ALogP 2.82, HBA 8, HBD 5, PSA 179.58, QED 0.16
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XRKQTAWDNZKAGQ-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 625.83, ALogP 2.63, HBA 8, HBD 5, PSA 171.13, QED 0.2
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYHGEKPHCBOEGU-BBACVFHCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 773.01, ALogP 4.95, HBA 9, HBD 5, PSA 189.23, QED 0.12
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MZSQCRTWGPGKSZ-ZYADHFCISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 787.03, ALogP 5.34, HBA 9, HBD 5, PSA 189.23, QED 0.11
Compound (SMILES): CC(C)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RWOYVLPPDFJQSW-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 643.89, ALogP 4.78, HBA 7, HBD 5, PSA 145.44, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: GYCBDZKROMUPOU-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 659.89, ALogP 3.24, HBA 7, HBD 5, PSA 170.35, QED 0.18
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1
InChIKey: PXLPJESVINIZQF-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 691.89, ALogP 3.22, HBA 9, HBD 5, PSA 188.81, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RFIOXRBNOOOVFK-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 595.8, ALogP 3.27, HBA 7, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)CSC1CCCCC1
InChIKey: ZFLXSLWPWICHNH-RTNMLALUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 669.93, ALogP 5.46, HBA 7, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(C)(=O)=O
InChIKey: QJCVLUSXQMPSSP-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 633.81, ALogP 2.43, HBA 8, HBD 5, PSA 179.58, QED 0.21
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CC(=O)NCC4=O)cc23)cc1.Cl.Cl
InChIKey: PDSQZVILCMRWAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 416.53, ALogP 3.33, HBA 4, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C
InChIKey: KHPHQRMUVDIKJW-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 694.94, ALogP 3.55, HBA 8, HBD 5, PSA 180, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)O
InChIKey: XTEOCWMPCKJLAB-FFXRMZKPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 625.83, ALogP 2.63, HBA 8, HBD 5, PSA 171.13, QED 0.21
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HEVRJSCSSRQFER-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1
InChIKey: KEBQWWDVFOBDBL-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 701.93, ALogP 4.14, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKLAPKXHEWFDJD-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.81, ALogP 3.75, HBA 7, HBD 5, PSA 145.44, QED 0.22
Compound (SMILES): COc1ccc(-n2nc3c4ccccc4n([C@@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)cc-3c2=O)cc1
InChIKey: MMFZFWATZVMLAM-PKGPUZNISA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration of compound against glyceraldehyde-3-phosphate dehydrogenase was determined
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 735.75, ALogP 6.51, HBA 12, HBD 0, PSA 137.18, QED 0.11
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NO)ccnc32)C[C@@H]1O
InChIKey: BCFAFTDKZDGITI-DJLDLDEBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of Adenosine deaminase from calf intestine.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 266.26, ALogP -0.13, HBA 8, HBD 4, PSA 112.66, QED 0.57
Compound (SMILES): Cc1ccc(OC[C@H]2O[C@@H](n3cnc4c(NO)ccnc43)C[C@@H]2Oc2ccc(C)cc2)cc1
InChIKey: LLXQLOZUJIZVBJ-YTFSRNRJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of Adenosine deaminase from calf intestine.
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.51, ALogP 4.66, HBA 8, HBD 2, PSA 90.66, QED 0.4
Compound (SMILES): CCCCC(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC
InChIKey: RNOAXHNFMVQNMX-LIELFMAKSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 471.68, ALogP 3.76, HBA 5, HBD 4, PSA 116.76, QED 0.33
Compound (SMILES): CCOC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: OXOGAWIYICHTIV-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 625.85, ALogP 5.25, HBA 6, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: TVLKXRWKHJLZHN-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 627.83, ALogP 3.73, HBA 8, HBD 5, PSA 154.81, QED 0.2
Compound (SMILES): CSC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: NFJRCRRYYADAGX-AJIIGFCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 607.86, ALogP 4.19, HBA 7, HBD 5, PSA 136.99, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: OSLWIMPJHZHRNB-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 603.85, ALogP 4.88, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SSWFYPMOKKEYND-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 637.86, ALogP 5.07, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: FRUPEHGUWUSLCV-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.79, ALogP 4.1, HBA 6, HBD 5, PSA 136.99, QED 0.2
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
InChIKey: GLVMEDLGIQJVEO-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 547.74, ALogP 3.46, HBA 6, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: OAFXIYWBKGSXMT-WBAQKLHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.77, ALogP 3.9, HBA 6, HBD 5, PSA 136.99, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CC1CCCCC1
InChIKey: RDDQNTHNSQSBAC-NYVOZVTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.63, ALogP 3.07, HBA 5, HBD 4, PSA 116.76, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: PRLCTKJTMFZULZ-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 569.83, ALogP 4.68, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WFUFILWJHBEQLW-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 605.82, ALogP 4.11, HBA 7, HBD 5, PSA 146.22, QED 0.18
Compound (SMILES): CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XCDONWZWXBVHNA-OXCFDMGDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.77, ALogP 4.88, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QMTPNYMKFQEHJJ-LRQPEXKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.76, ALogP 3.85, HBA 6, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CO
InChIKey: GVZVODMOEDMNLF-QGQQZZQASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.66, ALogP 2.44, HBA 6, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CO
InChIKey: IBPJLRLFYIMNTA-LEAZDLGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.59, ALogP 1.51, HBA 6, HBD 5, PSA 136.99, QED 0.34
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CCC[C@@H]1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-ZEECNFPPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GHEXDRHJDZWBBA-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.81, ALogP 4.29, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(OC6=CCC(=O)N=N6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: YGILDUFCBIZESM-BSQKPXERSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 610.61, ALogP 3.93, HBA 9, HBD 2, PSA 144.08, QED 0.51
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VUNTYZFHNGMIMW-XYISZGLCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 851.06, ALogP 3.57, HBA 10, HBD 8, PSA 237.28, QED 0.07
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: HHJOADGWAKXNFR-VGPFALITSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 705.89, ALogP 1.26, HBA 9, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: BHWORCLSCSDDIS-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 778, ALogP 3.04, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VMOWTFKEBHEKNC-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 842.04, ALogP 3.07, HBA 11, HBD 7, PSA 230.72, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)Nc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JMOMFUBYTZMCPR-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 855.04, ALogP 2.88, HBA 11, HBD 8, PSA 250.59, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1
InChIKey: GRQGOTDUULJPEJ-GABVPTEPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 804.02, ALogP 3.28, HBA 11, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
InChIKey: ASPCWFGSNWXDNM-ZKLVCABUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 804.04, ALogP 3.43, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CCOC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: XSDVWPQHEWMWKF-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 779.97, ALogP 1.89, HBA 11, HBD 7, PSA 230.72, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: ZRWALHMHAYZWEV-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 747.98, ALogP 2.29, HBA 9, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KHNDRWDNMAGTBZ-MULZFFLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 918.14, ALogP 4.67, HBA 11, HBD 7, PSA 230.72, QED 0.06
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HIJUGJLSGLBXMO-RQKKIUEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 778.95, ALogP 0.72, HBA 11, HBD 8, PSA 264.58, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](COCc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YVOFIOOADFCBDQ-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 843.03, ALogP 2.46, HBA 12, HBD 7, PSA 243.61, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FARVGEJJXOOVRV-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 828.04, ALogP 1.28, HBA 12, HBD 7, PSA 255.63, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: IGVCHQOWUXBADO-RQKKIUEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 751.92, ALogP 0.84, HBA 11, HBD 8, PSA 241.72, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LKQSVTHZCZBLTM-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 796.04, ALogP 2.6, HBA 11, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: BVAYRSKEEFYBOW-AJJIMLHCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 792.97, ALogP 1.11, HBA 11, HBD 8, PSA 264.58, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: IHSVEKFITZVOIL-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 818.07, ALogP 3.82, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: OOWUPWWQYQEDSN-ZGNAOJIBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 577.78, ALogP 3.75, HBA 7, HBD 4, PSA 147.15, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ICWGPWNZSWYXJT-IAUMGMEGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 625.67, ALogP 5.44, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKOMXGLUQRAPQU-ABQBCBDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: YDOZTENVQHECGQ-ARFZLCBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 581.22, ALogP 5.33, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BGGCJXONCFQTCU-ZVNDYBTESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 660.3, ALogP 3.98, HBA 7, HBD 5, PSA 189.88, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: LVYBMFTZTFLNQZ-HQAAELTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.83, ALogP 4.23, HBA 9, HBD 4, PSA 160.04, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GUMRYBUGZLZRNA-ZWXNMXSASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: ADSMKGGIDXDPCN-GPCFFXNZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.8, ALogP 4.88, HBA 8, HBD 2, PSA 153.36, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GEIQHELMJSOSMY-NHLKEJGYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPJLGCQEMCIDFK-WVPCZKKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 561.79, ALogP 4.18, HBA 6, HBD 5, PSA 141.75, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJPOQRLCYLCFI-MOMDXBLESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.8, ALogP 5.39, HBA 4, HBD 3, PSA 109.49, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SLHLDVWFKXPULK-PGURVSJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.78, ALogP 5.71, HBA 4, HBD 3, PSA 109.49, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPVXMKZCXKRWAJ-NIGPSGFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LUTIRCRFYBWVEJ-BPLMBEBOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 574.83, ALogP 4.4, HBA 5, HBD 4, PSA 129.72, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FTBNARJZCWDIER-IAUMGMEGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.76, ALogP 4.82, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XTAHWZGDBTVOMU-ULQOMZCQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.66, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.55
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
InChIKey: QFRUZVNPYYYLAN-MHNZRQJESA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.58, ALogP 4.35, HBA 7, HBD 1, PSA 95.2, QED 0.52
Compound (SMILES): CC1(C)[C@@H](O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChIKey: APNJDIVXMGGHDX-PESSHVGISA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.4
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H](OC(=O)[C@]56CCC(C)(C)C[C@@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)OC[C@@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IBEZGTWSSFFKNB-JZEXCKIOSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1191.37
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
InChIKey: UWOANMOYULTSJG-XBGRQLTRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.62, ALogP 4.92, HBA 8, HBD 0, PSA 101.27, QED 0.32
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]21
InChIKey: BQDRKSSNLHIYIM-FGYUCKKHSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 426.55, ALogP 5, HBA 5, HBD 1, PSA 76.74, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C
InChIKey: QDBAUJQKYJXHPB-SQIPALKSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.59, ALogP 5.57, HBA 6, HBD 0, PSA 82.81, QED 0.53
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
InChIKey: RPPVTVIFAKGTDU-SZEXXHSXSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 644.71, ALogP 4.23, HBA 12, HBD 0, PSA 157.17, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C[C@@H](OC(C)=O)[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-ADHIUIKRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C
InChIKey: FJIIOEQLAAKWEL-VSELDIKBSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.61, ALogP 5.37, HBA 6, HBD 1, PSA 85.97, QED 0.59
Compound (SMILES): CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIKey: UIUKQADPLSFRBN-XSYLZSBGSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.54, ALogP 3.2, HBA 7, HBD 1, PSA 101.8, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C
InChIKey: YIEIZLQDUWWSED-CRHINSDJSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.59, ALogP 5.14, HBA 6, HBD 1, PSA 85.97, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C
InChIKey: VOUDTVRGPAGHGA-SPCDHBOGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.57, ALogP 5.35, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
InChIKey: MRMHZWKIOFZZID-VRULEFBYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.64, ALogP 4.12, HBA 9, HBD 1, PSA 124.8, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1
InChIKey: RPIVIODUUUOQDD-BWGLVEIYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.52, ALogP 2.83, HBA 7, HBD 1, PSA 99.13, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1
InChIKey: ADSVKUMNMQPBKC-LAUBAEHRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: In Vitro Binding Assay: hEP1 and hEP4 membranes are prepared from recombinant HEK293 cells stably expressing the human EP1 (Genbank accession number AY275470) or EP4 (Genbank accession number AY429109) receptors. hEP2 and hEP3 membranes are prepared from HEK293 cells transiently transfected with EP2 (Genbank accession number AY275471) or EP3 (isoform VI: Genbank accession number AY429108) receptor plasmids. Frozen cell pellets are homogenized in homogenization buffer using a Teflon/glass homogenizer. Membrane protein is aliquoted and quick frozen on dry ice prior to storage at -80 C. Homogenization buffer contained 10 mM Tris-HCl, pH 7.4, 250 mM sucrose, 1 mM EDTA, 0.3 mM indomethacin and plus Complete, with EDTA, obtained from Roche Molecular Biochemicals (Catalog Number 1 697 498).Kd values for [3H]-PGE2 binding to each receptor are determined by saturation binding studies or homologous competition. Compounds are tested in a 96-well format using a three-fold dilution series.
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Nc1ccc2ccc(CCNCCc3ccc(Cl)cc3)cc2n1
InChIKey: KCSIFECOTPMGLB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1
InChIKey: GFTZBOUXJJDHLM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1
InChIKey: PGLQQTONBSEQOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.94, ALogP 3.24, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): CC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIKey: JNIAMAWGDBKLIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.94, ALogP 2.34, HBA 7, HBD 1, PSA 79.18, QED 0.67
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in CHO cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: SLYGOZCZHBERQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: CYVVCTRDWISRAC-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
InChIKey: YXSBPQQVHVXHJN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1
InChIKey: GQGDLZJIYOGRNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.58, ALogP 6.11, HBA 4, HBD 0, PSA 20.64, QED 0.32