lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: YUGSBOXNBPQYBC-ZJCYNXJXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membranes at a KD concentration of 4.4 nM
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1113.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZBGUEXJQUJDKQM-PDBPWWFNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1015.19
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)OCc1ccccc1
InChIKey: HEYZFTDBNRPHEI-YKWJBVQMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1009.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IECSPHHJDKRMOG-JRAGJKLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]enkephalin) binding to mu sites in rat brain homogenates.
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1564.87
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: MTYCIOUNOCYLSE-VQTJNVASSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 552.55, ALogP 2.79, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)C1CCCC(CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LLUSSJQGFFRYIN-GIFOGOQFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3674.39
Compound (SMILES): COC(=O)[C@]1(OC)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O1
InChIKey: WAPLZNUAHXQGET-AIUQGNKQSA-N
Target: N-acylneuraminate-9-phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBE9
Assay: Inhibition of recombinant HDHD4 (unknown origin) using Neu5Ac-9-P as substrate assessed as release of phosphate after 30 mins by maiachite green assay
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 415.33, ALogP -2.55, HBA 9, HBD 6, PSA 192.08, QED 0.18
Compound (SMILES): COc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: CJHSJJVYZWFZSW-LIZUVYQKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA in presence of mouse plasma protein
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 451.53, ALogP 4.83, HBA 7, HBD 2, PSA 98.56, QED 0.41
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: AOBDOSZBHBHLNE-GCSLNTQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA in presence of mouse plasma protein
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.56, ALogP 5.22, HBA 7, HBD 2, PSA 98.56, QED 0.37
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: HSCSCGOSCLPFHX-VTNQZFKNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.58, ALogP 5.61, HBA 7, HBD 2, PSA 98.56, QED 0.34
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4c(Oc5ccccc5)cc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: RIQCSDFOELEOLO-ZFMMCZPJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.6, ALogP 6.61, HBA 7, HBD 2, PSA 98.56, QED 0.27
Compound (SMILES): COc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: XTSWSMBDXLBRMB-QIBWUCFDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.52, ALogP 4.97, HBA 7, HBD 2, PSA 98.56, QED 0.39
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: TVXAIWDTRFFVCZ-OOTKOPMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.55, ALogP 5.36, HBA 7, HBD 2, PSA 98.56, QED 0.35
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: RCDQIZOANVTJQW-HGBJFFEJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.57, ALogP 5.75, HBA 7, HBD 2, PSA 98.56, QED 0.32
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4c(Oc5ccccc5)cc(-c5ccccc5)nc4c3F)c3c(N)nccn32)C1
InChIKey: ALHCKZGNDIODOK-LPACLJBNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.59, ALogP 6.75, HBA 7, HBD 2, PSA 98.56, QED 0.26
Compound (SMILES): COc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@H](N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIKey: RVZAMMSSLNGUOI-ZRZAMGCNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.65, ALogP 4.7, HBA 8, HBD 1, PSA 84.81, QED 0.36
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@H](N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIKey: CXNWYGLTYOTVMX-PSWAGMNNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.68, ALogP 5.09, HBA 8, HBD 1, PSA 84.81, QED 0.33
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@H](N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIKey: FGZQONJGCDQJHT-PLQXJYEYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.71, ALogP 5.47, HBA 8, HBD 1, PSA 84.81, QED 0.3
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5c(Oc6ccccc6)cc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: RTWHQHGPEWAKAU-MKPDMIMOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 581.72, ALogP 6.48, HBA 8, HBD 1, PSA 84.81, QED 0.24
Compound (SMILES): COc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@H](N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIKey: SHBJIOFPZWKLSE-OYRHEFFESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.64, ALogP 4.83, HBA 8, HBD 1, PSA 84.81, QED 0.34
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@H](N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIKey: TUIQQIYXOKRSAE-SZPZYZBQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.67, ALogP 5.22, HBA 8, HBD 1, PSA 84.81, QED 0.31
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)nc2c(F)c(-c3nc([C@H]4C[C@@H](N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIKey: BTFIGOTWBHFEOU-ZRZAMGCNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.7, ALogP 5.61, HBA 8, HBD 1, PSA 84.81, QED 0.29
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5c(Oc6ccccc6)cc(-c6ccccc6)nc5c4F)c4c(N)nccn43)C2)CC1
InChIKey: OATYZLINYMVFFJ-PLQXJYEYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 599.71, ALogP 6.62, HBA 8, HBD 1, PSA 84.81, QED 0.23
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cc2)CC1
InChIKey: BMEGBUZHFQYVSQ-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 445.95, ALogP 6.69, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cc2)CC1
InChIKey: ILZJOSBTGLPYMK-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 479.5, ALogP 7.06, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CNC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: ZBCPFWOYXGGVNU-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 168.24, ALogP -0.02, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)c1ccccc1
InChIKey: AHRUXJSHORHSLD-WCJQXVFBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP BIR3-domain (unknown origin)
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 580.69, ALogP 0.24, HBA 7, HBD 6, PSA 196.95, QED 0.21
Compound (SMILES): Cl.NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@H]1c1ccccc1)B(O)O
InChIKey: VWCNCKHNISIERZ-BPTVFYIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 415.34
Compound (SMILES): NCC1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCOCCSSCCOCCSC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: XIANNABTLWJMAC-AQTKNIJUSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence anisotropy
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1320.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KXFVFUYEOVDVGN-WHOUCOBPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1305.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN2CCCCC2)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RNMYFUIDUIXUQF-ASXKUNBESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1361.89
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JUECZHWXFHYUAT-KYWQSAGJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1363.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ALKIIYOVOOKGCB-JYYPVDQQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1333.88
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NMTZHGMDHMNRSK-VTNCBTMKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1347.91
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCO)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KRMFKIXDWPPVMG-PAXRNWGASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1294.75
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KINBCVMCTUBHEP-DBDXMLRGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1248.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN2CCCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: BBMSVWIHGBXKOG-CKJSVCRDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1345.89
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LIFRUTHXRYPBGV-HJWUMUHSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1278.75
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SHPSDYBUHNUYII-HLQYSYAGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1349.88
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: WVOQFNOZCJSUSJ-JETILXCKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1216.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCn2ccnc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NKJKCPALIIZXPG-LZTYKLJRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1328.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN2CCOCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GCDJGPLOWSYQIX-ASXKUNBESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1347.86
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCC1)C(=O)O
InChIKey: NQKCYHZQUCLNAV-URAHEWLWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1278.51
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccccc1)C(=O)O
InChIKey: FMBZTHHXVHCVMG-DJCYIJCASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1286.49
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: GLGIPOFSNUBXAM-QSBTYHCNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1280.53
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)CN(CCc1ccccc1)C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: LCIRYMPBNQXIMO-OMXMSBDXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1306.56
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(CC1CCCCC1)C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: BFUVWSMFTLHCHD-RMQYAMEJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1306.56
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: UZTHIUKOCVEJNZ-DJCYIJCASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1292.54
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1CCCCC1
InChIKey: JNGLWYIRQKAUTE-FKJCGLDHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1277.52
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccccc1)C(=O)O
InChIKey: IOCSIPDFGKMCIL-QSBTYHCNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1274.48
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)CN(Cc1ccccc1)C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: QJCPFCVGLREGMA-YGGXVMMGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1292.54
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCC1)C1CCCCC1)C(=O)O
InChIKey: UMNBFHMYNMLTCX-YRJLALSUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1258.52
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: YXRCTRXDEJJNND-FSNQMYBVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1138.36
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N(CC(=O)N1C2CCCCC2C[C@H]1C(=O)O)Cc1ccccc1
InChIKey: IQEQRSGEGRUUMU-PEOMDZESSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1138.36
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: UXDWPVCVOSDRRK-FZBSOYHWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1308.54
Compound (SMILES): CN1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@@H](c1ccccc1F)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: HNLWREQNJLQCMQ-RVPFXGPFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 34240 nM (pChEMBL 4.460000038146973)
Descriptors: MW 574.67, ALogP 6.75, HBA 4, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: NTZRADTYSWXHSG-JAMJFVLISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 11560 nM (pChEMBL 4.940000057220459)
Descriptors: MW 598.74, ALogP 6.49, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: WQELFSNBISBVGR-RVPFXGPFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 38280 nM (pChEMBL 4.420000076293945)
Descriptors: MW 696.48, ALogP 7.99, HBA 4, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: FSRPWWKKMZVBDU-PQVMPVIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 574.67, ALogP 6.75, HBA 4, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: JQCZWOCCKGVJGU-PQVMPVIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 628.69, ALogP 6.28, HBA 8, HBD 0, PSA 126.9, QED 0.15
Compound (SMILES): CN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)[C@]2(C1)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: DIZCMXPQOXLSEP-OYCZYRLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 676.47, ALogP 9.08, HBA 4, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: AOSMXMQXMNTPTA-DEULAIJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 17340 nM (pChEMBL 4.760000228881836)
Descriptors: MW 676.47, ALogP 9.08, HBA 4, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: MLXQRLPYDUPYCL-UCFFMQAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 638.81, ALogP 8.77, HBA 4, HBD 0, PSA 40.62, QED 0.18
Compound (SMILES): CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: NYHXERAQTBJURR-BROUMEEFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 642.82, ALogP 8.29, HBA 5, HBD 0, PSA 40.62, QED 0.18
Compound (SMILES): CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: GJLIWDJHNGDTIE-ZETUBIQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 538.69, ALogP 6.47, HBA 4, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: MHSPYVYKYLJZIU-HUAZARHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 11560 nM (pChEMBL 4.940000057220459)
Descriptors: MW 607.58, ALogP 7.77, HBA 4, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIKey: FJURISNDHMTSAF-KTXSZLMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 566.75, ALogP 7.08, HBA 4, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@@H]2CCCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIKey: MLJYBRUIRHAJFB-BDDDNNTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 22280 nM (pChEMBL 4.650000095367432)
Descriptors: MW 598.74, ALogP 6.49, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: LEXJTUUCZJAYIA-HUAZARHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 574.67, ALogP 6.75, HBA 4, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CN1C/C(=C\c2ccc(Br)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: AQIUDOBWGASIHI-HUAZARHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 696.48, ALogP 7.99, HBA 4, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: LALVBXRANWWZCQ-HUAZARHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 628.69, ALogP 6.28, HBA 8, HBD 0, PSA 126.9, QED 0.15
Compound (SMILES): CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: JJRIHZXJNJJRQU-RVPFXGPFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 607.58, ALogP 7.77, HBA 4, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: HGDZQOURAWKDMV-JESSNVPPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 566.75, ALogP 7.08, HBA 4, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: CMPIVYMGVWTOFG-IWVNHVMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 578.68, ALogP 6.27, HBA 5, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): CN1C/C(=C\c2ccc(Br)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Br)cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: QMEIGQAHRBUMJY-IWVNHVMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 20340 nM (pChEMBL 4.690000057220459)
Descriptors: MW 700.5, ALogP 7.51, HBA 5, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: QJBBEFDXLWDGBH-IWVNHVMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 632.7, ALogP 5.8, HBA 9, HBD 0, PSA 126.9, QED 0.16
Compound (SMILES): CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: SVYRCTKZVBGWAN-DWUZRUCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 611.59, ALogP 7.3, HBA 5, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: NVXDHORIAUGGJT-IWMWNFPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 570.76, ALogP 6.61, HBA 5, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CN1C/C(=C\c2ccccc2F)C(=O)[C@]2(C1)[C@@H](c1ccccc1F)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: XEOAOELGGBXSKG-DWUZRUCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 578.68, ALogP 6.27, HBA 5, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): CN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: ODITZECVINYWGF-DWUZRUCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 700.5, ALogP 7.51, HBA 5, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: ZIEISGCXUZZCJX-YCAGTQFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 578.68, ALogP 6.27, HBA 5, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: PMAXMGMGZASZPB-YCAGTQFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 632.7, ALogP 5.8, HBA 9, HBD 0, PSA 126.9, QED 0.16
Compound (SMILES): CN1C/C(=C\c2cccc(Cl)c2Cl)C(=O)[C@]2(C1)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: DYRPKXRELHGXIP-JMYGHIFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 19120 nM (pChEMBL 4.71999979019165)
Descriptors: MW 680.48, ALogP 8.6, HBA 5, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: ALAUUIOZYVXNPY-ONMZLTRRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 23160 nM (pChEMBL 4.630000114440918)
Descriptors: MW 680.48, ALogP 8.6, HBA 5, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: JZDQHICPIIMFPG-DULVZOJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 542.7, ALogP 5.99, HBA 5, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIKey: ZFDPHFXOZMNNBU-IWVNHVMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 611.59, ALogP 7.3, HBA 5, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIKey: RVVSWWHORXKGJZ-QATLYCBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 570.76, ALogP 6.61, HBA 5, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@@H]2CSCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIKey: VNJYDYMCWQCWPG-PQVMPVIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 602.76, ALogP 6.01, HBA 7, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHZHXWXPFPRICT-XGKFQTDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 628.82, ALogP 2.13, HBA 7, HBD 6, PSA 176.8, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UPXNEROFENYEAW-OALUTQOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 1.44, HBA 4, HBD 5, PSA 139.74, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBLYOVUOLPEFOE-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 684.84, ALogP 1.18, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CGVRVIAPYFDFJZ-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 642.8, ALogP 1.66, HBA 7, HBD 6, PSA 193.87, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVMDYLRXHYHUSB-XGKFQTDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 670.86, ALogP 1.66, HBA 7, HBD 8, PSA 212.68, QED 0.06
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ITTXXJPDPMIZNK-DYTOPAQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 662.79, ALogP 2.75, HBA 6, HBD 7, PSA 180.87, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RPKMHCAOERKVEC-DYTOPAQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 620.75, ALogP 3.23, HBA 6, HBD 5, PSA 144.99, QED 0.15