lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O
InChIKey: LEYRYXRGQIDXPJ-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.59, ALogP 0.72, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCCCCCC#Cc1nc(N)c2[nH]cnc2n1
InChIKey: ABCGZUNPGHUFFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 243.31, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(NC(=O)OCc1ccccc1)C(=O)NO
InChIKey: XJVDLTPBZMWREW-UBCDJDFNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.55, ALogP 2.24, HBA 7, HBD 5, PSA 155.09, QED 0.22
Compound (SMILES): CCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NMPOSNRHZIWLLL-HEWHGDCOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)C1CC(c2ccccc2OCc2ccc(Br)cc2)=NO1
InChIKey: XHWFUWFVSNWXEV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 390.23, ALogP 3.69, HBA 5, HBD 0, PSA 57.12, QED 0.73
Compound (SMILES): COC(=O)c1cc(-c2ccccc2OCc2ccc(Br)cc2)no1
InChIKey: DPCGDQIUYRDDET-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 388.22, ALogP 4.47, HBA 5, HBD 0, PSA 61.56, QED 0.6
Compound (SMILES): C=CCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: WHPJZXYAGCQXGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 2.04, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CN(C)C(=O)Nc1ccc(O)c(C(F)(F)F)c1
InChIKey: DTGUFTPPQXTCDU-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 248.2, ALogP 2.5, HBA 2, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CC(C)C(=O)Nc1ccc(O)c(C(F)(F)F)c1
InChIKey: QSEKMWKMVYYCSN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 247.22, ALogP 3.01, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: CUHNSOWMTFMZFS-XBCLTQTASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 615.76, ALogP 2.29, HBA 7, HBD 3, PSA 152.79, QED 0.17
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: QFPAHFXWNHVKRV-GDRMZMBQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 629.79, ALogP 2.33, HBA 7, HBD 3, PSA 152.79, QED 0.16
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCC1CCNCC1
InChIKey: UMQJPPAYNPZHSZ-UWJYYQICSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.59, ALogP 0.58, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: ICQOWIXIHDDXDI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.26, ALogP 2.92, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: LXFUKPABMAUHPN-DCPHZVHLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.47, ALogP 2.6, HBA 7, HBD 5, PSA 162.93, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: JLIGEJJOUUBVBO-NUTKFTJISA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 670.4, ALogP 2.88, HBA 8, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)c(Br)c1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: KSGNYIAWXWCYQK-GKCIPKSASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 664.37, ALogP 2.82, HBA 7, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO
InChIKey: OBZCLKZMHUBZHG-RPNAYXCKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.68, ALogP 2.55, HBA 8, HBD 5, PSA 158.75, QED 0.18
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-LTMIRXACSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity was evaluated against thrombin (FIIa)
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): COc1ccc(COc2ccccc2-c2cc(CO)on2)cc1
InChIKey: MHSSAHYNJWQXMU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 311.34, ALogP 3.42, HBA 5, HBD 1, PSA 64.72, QED 0.76
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: SSACDUNHDNYWAZ-AZUAARDMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 0.9, HBA 9, HBD 0, PSA 133.35, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cc(C)c(Cl)cc1C)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: YBRUBPUMEJAXQM-LVWPNOBMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 569.08, ALogP 2.57, HBA 7, HBD 5, PSA 162.93, QED 0.19
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: LYIWRFIIESULDN-PKOBYXMFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 1.33, HBA 8, HBD 0, PSA 116.28, QED 0.47
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-JXFKEZNVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CCCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: XUXRZCPRNOVDFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 2.27, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CON(C)C(=O)Nc1ccc(O)c(C(F)(F)F)c1
InChIKey: TVBIOASFMZGZLA-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 264.2, ALogP 2.44, HBA 3, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1Cc1ccc(Cl)cc1
InChIKey: GSOKCVIYGKIMJK-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 246.69, ALogP 3.63, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(F)cc1
InChIKey: WRWUSRADWXKZGV-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 232.21, ALogP 3.32, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1
InChIKey: KPENLTXCDFOSOO-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 248.66, ALogP 3.83, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IOANZCGEYMTXEK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 520.6, ALogP 2.93, HBA 7, HBD 1, PSA 122.68, QED 0.47
Compound (SMILES): Nc1ccc(-c2ccc(N)c(O)c2)cc1O
InChIKey: ZGDMDBHLKNQPSD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.24, ALogP 1.93, HBA 4, HBD 4, PSA 92.5, QED 0.43
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: GERNFWKTMKWULM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.62, ALogP 4.74, HBA 7, HBD 3, PSA 78, QED 0.31
Compound (SMILES): c1ccc(C2CCC3(OCCNC3c3ccccc3)OC2)cc1
InChIKey: HHBYAZNEZQQRNN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.41, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)c3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: CVBNTVUPTVMGTK-FUHWJXTLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 465.48, ALogP 0.97, HBA 9, HBD 0, PSA 133.35, QED 0.35
Compound (SMILES): Oc1n[nH]c(CN2CCOC3(CCC(c4ccccc4)CO3)C2c2ccccc2)n1
InChIKey: OFVLRXHTQBIQPR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.49, ALogP 3.37, HBA 6, HBD 2, PSA 83.5, QED 0.69
Compound (SMILES): O=C(O)c1cc(Br)ccc1C(=O)c1ccc(O)cc1
InChIKey: CSSCLGKDQHFYAW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 321.13, ALogP 3.08, HBA 3, HBD 2, PSA 74.6, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)O)c(C(=O)c2ccc(O)cc2)c1
InChIKey: WKFJCBZYMYXJSW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.26, ALogP 2.63, HBA 3, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CC(=O)c1ccc(OCC(=O)O)cc1
InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 194.19, ALogP 1.35, HBA 3, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIKey: IRVGVLJCCVMVAY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.56, ALogP 2.09, HBA 7, HBD 2, PSA 131.47, QED 0.44
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1
InChIKey: OYDBTBRYXPDRDL-SCXVOSTRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 712.7, ALogP 4.03, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1
InChIKey: BYDBBHVBHPKCHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 266.3, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.74
Compound (SMILES): CCOC(=O)[C@H]1CNCC[C@H]1c1ccccc1
InChIKey: KKESSUGZTMZMJU-STQMWFEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Opioid binding affinity was evaluated using [3H]DAMGO as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 233.31, ALogP 1.94, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOC(=O)[C@@H]1CNCC[C@@H]1c1ccccc1
InChIKey: KKESSUGZTMZMJU-CHWSQXEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Opioid binding affinity was evaluated using [3H]DAMGO as radioligand
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 233.31, ALogP 1.94, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2C)n(CC)c1=O
InChIKey: NPPGFTISVXDAHZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 355.53, ALogP 4.79, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-OXJNMPFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(F)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: WHJWOQBDTIOZCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase activity was measured on partially purified bovine lens preparations incubated in presence of 50 mM glucose.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.28, ALogP 3.3, HBA 5, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): Fc1ccc([C@@H]2NCCOC23CC[C@@H](c2ccccc2C(F)(F)F)CO3)cc1
InChIKey: SJKYOVFCBLAVEU-NDPVAKIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.4, ALogP 4.8, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: WIQUEWXPOAOPDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.56, ALogP 3.2, HBA 6, HBD 2, PSA 98.7, QED 0.58
Compound (SMILES): COC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: SBYCYYMPCYJMTP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.52, ALogP 2.57, HBA 6, HBD 2, PSA 122.24, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Cc1ccc(O)cc1
InChIKey: HKORFDDYEBYGAO-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 228.25, ALogP 2.68, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIKey: HGCZRPPCNXJXAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.58, ALogP 3.35, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): c1ccc2c(c1)NC1SCCCN21
InChIKey: FRHXRYOTUUAZHD-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 192.29, ALogP 2.34, HBA 3, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1
InChIKey: XZZXOUNMODASMA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 299.71, ALogP 2.75, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CCOC(=O)C1CNCCC1c1ccccc1
InChIKey: KKESSUGZTMZMJU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Opioid binding affinity was evaluated using [3H]DAMGO as radioligand
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 233.31, ALogP 1.94, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCNCC1
InChIKey: QKHMFBKXTNQCTM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Opioid binding affinity was evaluated using [3H]DAMGO as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 233.31, ALogP 1.87, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1CCC2C(N)=NC(N)=NC2C1
InChIKey: AUPBKMAUDTWWPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 180.25, ALogP 0.48, HBA 4, HBD 2, PSA 76.76, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(=O)c1nccs1
InChIKey: KWERQAONXGOPNU-LOSJGSFVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 603.75, ALogP 1.99, HBA 7, HBD 4, PSA 161.58, QED 0.09
Compound (SMILES): CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
InChIKey: YCOAEUYHPZQNMJ-ATTQYFOMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 581.74, ALogP 1.89, HBA 7, HBD 3, PSA 152.79, QED 0.2
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(Cl)c(Cl)c3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: YPBNWRJKYNSCAT-SCXVOSTRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 712.7, ALogP 4.03, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cccc2OC)n(C)c1=O
InChIKey: KJTDCJXVQAZJKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.47, ALogP 3.4, HBA 6, HBD 0, PSA 56.59, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: UIUCGMLLTRXRBF-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 256.26, ALogP 2.62, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(=O)C3)[nH]c2n(CCC)c1=O
InChIKey: RUHGOZFOVBMWOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.38, ALogP 1.54, HBA 6, HBD 1, PSA 89.75, QED 0.91
Compound (SMILES): CCCN1C(=O)N2CC(CC)N=C2c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIKey: KWTCMZRWMFFRBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity towards Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 367.5, ALogP 3.68, HBA 3, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey: SKVHPNQACYIQDC-BXKDBHETSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.39, ALogP 0.39, HBA 7, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): CCN(O)C(=O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: ACXDRWHLYHDUEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.36, ALogP 2.98, HBA 4, HBD 1, PSA 66.84, QED 0.69
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCC2)C1
InChIKey: VTWLJGCFBJENLV-YHCMTOLSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 629.81, ALogP 2, HBA 5, HBD 3, PSA 143.14, QED 0.24
Compound (SMILES): CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-IRLDBZIGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: ZMTNCECIRCEISX-LJXNYGQKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 669.86, ALogP 2.27, HBA 8, HBD 6, PSA 178.98, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(F)F)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: UDZFQSFAOWENNY-DZBYZWQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 711.8, ALogP 3.14, HBA 7, HBD 6, PSA 169.75, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCCF)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCF)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: YCZKRRJMDAHFDI-GMHXWLSASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 703.87, ALogP 3.32, HBA 7, HBD 6, PSA 169.75, QED 0.1
Compound (SMILES): O=C(O)c1ccc(O)cc1C(=O)c1ccc(O)cc1
InChIKey: LXMGRIAWDMCWFH-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.03, HBA 4, HBD 3, PSA 94.83, QED 0.73
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: HWPPJZPOBGLVIY-WTOKIVCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 596.77, ALogP 1.44, HBA 7, HBD 6, PSA 175.54, QED 0.17
Compound (SMILES): CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1
InChIKey: UZNHOYQJOOERKP-XZOQPEGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.71, ALogP 1.98, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: BLYHHTXBRXLLOI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: DUKKUIJHICDQFE-YSSHQTOGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.82, ALogP 3.03, HBA 6, HBD 6, PSA 156.86, QED 0.16
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ISTMNWSCPKLVBY-KIFMHGOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 596.77, ALogP 2.08, HBA 6, HBD 6, PSA 156.86, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O)OCCCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: ANEUREAGWYRPIV-QFIPXVFZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition constant for HCV NS3 protease substrate binding site
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 759.29, ALogP 4.72, HBA 7, HBD 4, PSA 159.46, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)c1ccccc1C(=O)c1ccc(OCCCOC(=O)N[C@@H](Cc2cc(I)c(O)c(I)c2)C(=O)OC(C)(C)C)cc1
InChIKey: HOJANWLNIGZMKI-NDEPHWFRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition constant for HCV NS3 protease substrate binding site
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 871.5, ALogP 7.24, HBA 9, HBD 2, PSA 137.46, QED 0.06
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: RDLVGARUIUOEQM-VICIGFPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): CC(C)[C@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-FAVMAGOISA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes
Measurement: Ki = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: SNYHSIRWCKIENJ-FCHUYYIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.69, ALogP 1.89, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: CFKBIVHRJZFIMD-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(CC2CC2)c1=O
InChIKey: GFKVLYGLPXBCKI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.54, ALogP 4.27, HBA 6, HBD 0, PSA 56.59, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)ccc1N/C(N)=N/C(=N)N
InChIKey: OXQILUPNLGVNIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 236.67, ALogP 0.83, HBA 2, HBD 4, PSA 124.07, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)=O)[C@H]2SC1
InChIKey: RDSXBOPLSOTLLZ-GXTWGEPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.41, ALogP 0.99, HBA 8, HBD 0, PSA 99.21, QED 0.41
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O
InChIKey: WCQJNSSUUQDQQR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.55, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCC2CCCCC2C1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: KLUHRRFQZHUKHC-BOSQQAFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 578.75, ALogP 2.53, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)CC1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: SICJIKHVDPXAKA-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.68, ALogP 1.41, HBA 6, HBD 5, PSA 148.07, QED 0.22
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(C(C)C)c1=O
InChIKey: XWGPNDMFPZPRMO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.55, ALogP 5.05, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(CC)c1=O
InChIKey: ZOZBGBYQGYTHLP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.5, ALogP 3.88, HBA 6, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: VJENYKSWLVMCIQ-PKTZIBPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.71, ALogP 2.28, HBA 6, HBD 5, PSA 165.14, QED 0.18
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 260.68, ALogP 3.27, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: NNAWDQWHXHKJPH-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 241.31, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIKey: FNURWSLLBXZLRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 522.65, ALogP 3.3, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: XEKJCZCYCMDRSC-UOKFIYJESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.64, ALogP 3.26, HBA 7, HBD 4, PSA 123.66, QED 0.14
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2C)n(C)c1=O
InChIKey: GZPBFHFNKRUBFK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 341.5, ALogP 4.31, HBA 4, HBD 0, PSA 38.13, QED 0.79
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(Cl)cc2Cl)n(CC)c1=O
InChIKey: CZZWROMXVJEUPV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.34, ALogP 5.17, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O
InChIKey: HYMBCLYOGVIEQQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.53, ALogP 4.49, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(CCC)c1=O
InChIKey: URUGBWSVGIFJOF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.52, ALogP 4.27, HBA 6, HBD 0, PSA 56.59, QED 0.61
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(CCOC)c1=O
InChIKey: WFRBQBDMKNNANO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.52, ALogP 3.51, HBA 7, HBD 0, PSA 65.82, QED 0.57
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: QBHPNULOGVBLPK-VQTJNVASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.63, ALogP 1.11, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: IWTIFQDWLDJQRW-KIFMHGOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 611.78, ALogP 1.86, HBA 7, HBD 6, PSA 169.75, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)CC(F)(F)F)C(=O)NCc1ccncc1
InChIKey: DCMVDBRFPYSFOY-XXBZARGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 1.77, HBA 7, HBD 6, PSA 169.75, QED 0.16
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIKey: PYGZWPVJQNBFNS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 2.71, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YHVVVHLDNQXTEZ-GXTUSLNOSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to Cyclin A by competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1039.3
Compound (SMILES): Nc1nc(N)c2c(OCc3ccc(C(F)(F)F)cc3)cccc2n1
InChIKey: KMWVEFVCYFWEAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.3, ALogP 3.39, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: XKMKASCTPIXULN-STKQPBNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 695.95, ALogP 3.92, HBA 7, HBD 6, PSA 169.75, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCC(F)F)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: VOAVHHOYQXKBTQ-LOMMXYNGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 739.85, ALogP 3.92, HBA 7, HBD 6, PSA 169.75, QED 0.09
Compound (SMILES): CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)C
InChIKey: DUKKUIJHICDQFE-PFQAIIIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.82, ALogP 3.03, HBA 6, HBD 6, PSA 156.86, QED 0.16
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: XLCGUPZEDKJEBQ-XZOQPEGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 552.71, ALogP 2.28, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C)C(C)C
InChIKey: DRFQADZZIQVIES-XMGYLCLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 625.81, ALogP 2.11, HBA 7, HBD 6, PSA 169.75, QED 0.16
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: HXMNPANFRYQTBX-XMGYLCLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 625.81, ALogP 2.26, HBA 7, HBD 6, PSA 169.75, QED 0.15
Compound (SMILES): CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: IIGPIJYBMWRUFJ-RLFQZUIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 581.76, ALogP 2.5, HBA 6, HBD 5, PSA 149.52, QED 0.21
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1
InChIKey: IMQVPVWXNJYVAS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.55, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): CNC(=O)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: NHAYUEKUYMGWLF-WCQYABFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.42, ALogP -0.53, HBA 9, HBD 1, PSA 145.38, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H](Nc1cccc(Cl)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: NWRHHXXTLVROHO-LVXYXVKQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.95, ALogP 3.88, HBA 4, HBD 5, PSA 106.25, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H](Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: PIZSNAOJXUXHCN-JDORSLCVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.39, ALogP 4.53, HBA 4, HBD 5, PSA 106.25, QED 0.23