lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cccs1)C(=O)N(CC#Cc1cccs1)[C@@H]2Cc1ccccc1
InChIKey: LHJLLGRTFALRKQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 606.81, ALogP 6.69, HBA 5, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O
InChIKey: WRSFLISDAGMKHV-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.37, ALogP 5.67, HBA 4, HBD 1, PSA 60.69, QED 0.33
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: LGNXJXGDGWVPTG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.72, ALogP 5.79, HBA 6, HBD 1, PSA 98.13, QED 0.27
Compound (SMILES): CCc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: GVIAOKOSBKGSLO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.59, ALogP 7.16, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: YWSSYWJZXZVLJS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.56, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): CCOc1ccc(OCC(=O)OC(C)C)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: ONTIHFQUOFXRIF-FKAPRUDGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 683.19, ALogP 4.35, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQQYDLPVVQFZEU-IADCTJSHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 655.14, ALogP 3.57, HBA 9, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): CCN(c1nc(C)nc(N(CCOC)CCOC)n1)c1ccc(C(C)C)cc1Br
InChIKey: SNRBLAAYRUQMRB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.42, ALogP 4.32, HBA 7, HBD 0, PSA 63.61, QED 0.49
Compound (SMILES): CCCCN(CC)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: HMLCDCVNIHLWSH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.43, ALogP 5.85, HBA 5, HBD 0, PSA 45.15, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NCCWKDKNIQUYAI-JULUKTQUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2597.12
Compound (SMILES): CCOC(Cc1ccc(OCCCN2c3ccccc3OCOc3ccccc32)cc1)C(=O)O
InChIKey: KSBOHRFABLKVLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.53, ALogP 5.05, HBA 6, HBD 1, PSA 77.46, QED 0.42
Compound (SMILES): CCOC(Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIKey: OCSNIPAKIFPWTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.47, ALogP 4.3, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1
InChIKey: WHLIRCKDCYUEBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase (AChE)
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 325.39, ALogP 1.84, HBA 5, HBD 1, PSA 88.07, QED 0.86
Compound (SMILES): CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)CC1
InChIKey: RZXQBIKGWSLVEK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: UKNZREOUDLFUFF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.34, ALogP 6.48, HBA 3, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc(Cl)c3C)CC1)CCC2
InChIKey: UGNXFZIICZYMBF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.14, ALogP 3.46, HBA 6, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: IBUFNMKTIXHEFK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.4, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CC2
InChIKey: ZEEFXHMYCQNCCD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 523.7, ALogP 3.26, HBA 6, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cn[nH]c1)C(=O)N(CC#Cc1cn[nH]c1)[C@@H]2Cc1ccccc1
InChIKey: UKHSWEHCBRIYHK-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 574.69, ALogP 4.02, HBA 5, HBD 2, PSA 99.37, QED 0.34
Compound (SMILES): O=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C/C=C/c1cn[nH]c1
InChIKey: UZLMEAPBHYEHAC-UNTBESQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity towards HIV-Protease enzyme.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 538.65, ALogP 3.54, HBA 5, HBD 4, PSA 121.37, QED 0.25
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=O)O)nc1
InChIKey: KAOGFIZJQHPDKG-DUXPYHPUSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 193.16, ALogP 0.88, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): O=CN1CCN(c2cc(Br)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: DJCGJQPACMISAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was evaluated for its ability to displace [3H]citalopram binding to the rat cortical Serotonin transporter
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 365.19, ALogP 2.18, HBA 5, HBD 0, PSA 79.58, QED 0.47
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: CMAGIUFBBODTED-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 405.4, ALogP 5.41, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): C[C@@](N)(Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: KEICGMSXAYQUFS-SFMDGOMNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibitory activity against CCK-A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.69, ALogP 4.91, HBA 6, HBD 3, PSA 123.65, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc(C(=O)O)nc1
InChIKey: NMJUBBSOQYKXID-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 181.15, ALogP 0.41, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): Clc1cccc2ccc(CC3CN=CN3)cc12
InChIKey: LICJPBUGTHDADI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 244.72, ALogP 3.04, HBA 2, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1O[C@@H](CCC(=O)O)CC2
InChIKey: YWYUQSGYKDEAMJ-JOCHJYFZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 539.67, ALogP 5.37, HBA 6, HBD 2, PSA 103.32, QED 0.29
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccccc1Br
InChIKey: AFIAMYYTCNEEFL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 306.21, ALogP 4.01, HBA 3, HBD 0, PSA 29.02, QED 0.86
Compound (SMILES): CCN(c1nc(C)cc(N2CCCCC2)n1)c1ccc(C(C)C)cc1Br
InChIKey: FLEKYCKYUITKKY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.4, ALogP 5.82, HBA 4, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1
InChIKey: OMCJYUDICKFVIV-OSIQOQRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 624.69, ALogP 1.46, HBA 7, HBD 6, PSA 208.07, QED 0.14
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccccc21
InChIKey: DBFLDGZNAKSADT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.53, ALogP 6.6, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1ccccc1C(C)C)c1ccccc1CO2
InChIKey: VUUXTSZTYACSOI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.48, ALogP 5.78, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(I)c2c1
InChIKey: ABNBXDNNSDJWKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 384.18, ALogP 2.16, HBA 5, HBD 1, PSA 71.3, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1CO2
InChIKey: YIEYDHCYDXAIBL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.87, ALogP 5.62, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIKey: RJPILEUQKHRVTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 402.49, ALogP 5.3, HBA 3, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
InChIKey: MFNINLDQACVMCQ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.27, ALogP 6.43, HBA 4, HBD 1, PSA 60.69, QED 0.26
Compound (SMILES): CSc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: OLZZJLPVPQFJEO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.63, ALogP 7.32, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: BKZAFZZFEGRFFQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.56, ALogP 6.61, HBA 3, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C(F)(F)F)cc21
InChIKey: DICGWXUOYQBIMK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.53, ALogP 7.62, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(I)cc21
InChIKey: SQIOFNHWFIVGGB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 525.43, ALogP 7.2, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: IQMJRVASBDOVFL-RZFHSFIVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 618.71, ALogP 1.13, HBA 8, HBD 5, PSA 197.07, QED 0.17
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CC1CCc2ccccc21
InChIKey: WDGWARWRMAFMHJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 474.54, ALogP 1.97, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JNXWCKKGQXTJBZ-FPECLWEUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2685.24
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WKFMTQONVVTXKY-YRUYSJSWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2767.34
Compound (SMILES): O=C1N(CC#Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cccnc1
InChIKey: AJRIYNHBVUKNQE-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 556.67, ALogP 3.56, HBA 5, HBD 2, PSA 89.79, QED 0.35
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: QENZECCKNUZHEO-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 631.14, ALogP 3.04, HBA 8, HBD 3, PSA 155.94, QED 0.27
Compound (SMILES): CCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(Br)cc21
InChIKey: VXSXFLVYOPASDD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.38, ALogP 6.24, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)N(C)C)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: DHAATERTHLJWHW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 513.63, ALogP 4.93, HBA 6, HBD 1, PSA 94.53, QED 0.38
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1760.14
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PMIWIKDIKFWORQ-DBQVOORUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2368.91
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCCc1ccccc1
InChIKey: NEDPAGZVHKGXPA-MLAOWLDNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 567.68, ALogP 3.77, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1OC(C(=O)O)CC2
InChIKey: SSLKTPMFZMERSJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.62, ALogP 4.59, HBA 6, HBD 2, PSA 103.32, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc(C(=O)O)nc1
InChIKey: OEUQNXWWSVIUTP-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 195.17, ALogP 0.8, HBA 3, HBD 2, PSA 87.49, QED 0.74
Compound (SMILES): CCCCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: CGXREZRUTGTAGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.44, ALogP 6.46, HBA 4, HBD 0, PSA 32.26, QED 0.45
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: HMCMZJAZQADXMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.38, ALogP 5.68, HBA 4, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2cc(Br)ccc21
InChIKey: JGFLVVVWEDZDHX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.43, ALogP 7.36, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(Br)cc21
InChIKey: AJLGIHBSQSODDV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.43, ALogP 7.36, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(O)cc1
InChIKey: MQNJDHXODGUTNV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain (623 to 912 amino acids) after 1 hr by fluorescence assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.76, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCCc1ccccc1
InChIKey: ALDJQKXTSWRTTG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 462.52, ALogP 1.88, HBA 6, HBD 3, PSA 138.87, QED 0.41
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2)cc1
InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 216.31, ALogP 3, HBA 3, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): CCOC(Cc1ccc(OCC/C=C2/c3ccccc3COc3ccccc32)cc1)C(=O)O
InChIKey: QHYIJIGBWHKSCL-MYKKPKGFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 444.53, ALogP 5.51, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): CCOC(Cc1ccc(OCC=C2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIKey: RMWUDDKYAKJOFW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.53, ALogP 5.33, HBA 3, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: HCRZKUHDDTVHQM-GMTSZFNJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 668.84, ALogP 5.62, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIKey: KYOCIIJIVXLVDR-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.17, ALogP 3, HBA 3, HBD 1, PSA 71.82, QED 0.66
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: LPNMHHHHHHDQDN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.5, ALogP 1.49, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: SYDHINXUYZXVBF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 420.44, ALogP 1.3, HBA 6, HBD 3, PSA 138.87, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2cc[n+](C)cc2)c2ccccc12.[Cl-]
InChIKey: MXGSNQDKTHIFEQ-USRGLUTNSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 276.36, ALogP 3.84, HBA 1, HBD 0, PSA 13.11, QED 0.66
Compound (SMILES): CN1CCC(Sc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: FQZWQWJMQXOYDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity on Serotonin transporter was determined in rat
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 280.82, ALogP 4.01, HBA 2, HBD 1, PSA 19.03, QED 0.9
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(Cl)cc21
InChIKey: MTVLOCHSRQDIMC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.98, ALogP 7.25, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2
InChIKey: MLLJJZXYXVESFQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.29, ALogP 5.96, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CCCCN(Cc1nnnn1C)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: XNASEALFMFMKPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.48, ALogP 5.16, HBA 8, HBD 0, PSA 75.86, QED 0.38
Compound (SMILES): CCCN(c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1)C1CC1
InChIKey: QWZWYWPOEFNQOM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.42, ALogP 6.21, HBA 4, HBD 0, PSA 32.26, QED 0.5
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCC1CCCCC1
InChIKey: HGAUHJYHPRSZGO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.55, ALogP 2.21, HBA 6, HBD 3, PSA 138.87, QED 0.44
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)cc(OC)c1O
InChIKey: KFLJXWFYZQGKAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit protein-tyrosine kinase activity of p56lck (isolated from bovine thymus) in vitro.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CCOC(Cc1ccc(OCCC=C2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIKey: PZIGMFKCTPIMQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.56, ALogP 5.72, HBA 3, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1cccc(I)c1
InChIKey: PYTIEHIIMNFIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 664.59, ALogP 6.57, HBA 4, HBD 1, PSA 72.96, QED 0.21
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Cl-]
InChIKey: YEPCTVLVPZKYGJ-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): COc1ccc(/C=C/c2cccc[n+]2C)c2ccccc12.[Cl-]
InChIKey: FYZKKLFLJUXAIF-VHPXAQPISA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 276.36, ALogP 3.84, HBA 1, HBD 0, PSA 13.11, QED 0.66
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): CCN(c1nc(C)cc(N(CCOC)Cc2ccccc2)n1)c1ccc(C(C)C)cc1Br
InChIKey: BRGUQGTVTZSFMR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.48, ALogP 6.48, HBA 5, HBD 0, PSA 41.49, QED 0.32
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(CC#Cc1cc3ccccc3cn1)C(=O)N(CC#Cc1cc3ccccc3cn1)[C@@H]2Cc1ccccc1
InChIKey: WXGUIYPCUJMIQI-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 696.85, ALogP 7.67, HBA 5, HBD 0, PSA 67.79, QED 0.17
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIKey: RYHAJFGPWHUPHK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.85, ALogP 5.04, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CCN(CCOC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: FAWCLOAHEOFPJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.41, ALogP 5.3, HBA 5, HBD 0, PSA 41.49, QED 0.53
Compound (SMILES): CCC(CC)CNc1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: QXDTXIVLCGPCNN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.44, ALogP 6.68, HBA 4, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): CCc1cc(CC)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: PVKUTXRKMKETMN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 376.34, ALogP 5.65, HBA 3, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC(C)C)C(C)C)c1
InChIKey: YGXQPSGGFNXMEK-MBSDFSHPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.63, ALogP 2.3, HBA 7, HBD 3, PSA 131.03, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
InChIKey: RNMMZKILPCPBLO-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 583.08, ALogP 3.64, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: KAFDAJYQBQRJGM-CPJSRVTESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CCCN(CCOC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: HQHDYEZXHWNJPC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.44, ALogP 5.69, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Clc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: MBYRWLFNVFMLCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 246.74, ALogP 3.06, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2cc(Br)ccc2COc2ccc(Br)cc21
InChIKey: CCEQWLOLDIUTAM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 557.33, ALogP 8.12, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1cc(Br)ccc1CO2
InChIKey: UWSQAFFBAMETQS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.46, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2cc(Br)ccc2COc2ccccc21
InChIKey: AOBUQUZGNPFVLB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.43, ALogP 7.36, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQNOSUGXDKSHRE-DWACAAAGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 641.11, ALogP 3.49, HBA 8, HBD 4, PSA 168.33, QED 0.19
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3CC2)N1
InChIKey: WNPGIHKSPQIODH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): C1=C(CC2=NCCN2)CCc2ccccc21
InChIKey: WETRBJOSGIDJHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)CCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: HQKHAIXFILRCNW-IRLDBZIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.54, ALogP 4.27, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CCN(c1nc(C)cc(N(CCOC)CCOC)n1)c1ccc(C(C)C)cc1Br
InChIKey: VTTGJOYJTWSWLG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.44, ALogP 4.93, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): CC(C)N(CC#CCN1C(=O)N(CC#CCN(C(C)C)C(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)C(C)C
InChIKey: GNSFEWSYVZATCQ-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 628.9, ALogP 4.91, HBA 5, HBD 2, PSA 70.49, QED 0.33
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(CO)cc21
InChIKey: VQHBQOKIIDQHAR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.56, ALogP 6.09, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): C1=NC[C@H](C[C@]23CCc4ccccc4C2C3)N1
InChIKey: UBVJBBCZXIOSMF-JDLVMGNASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 226.32, ALogP 2.5, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C(=O)N(C)C)cc21
InChIKey: LPFPARFZKWQEGO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.61, ALogP 6.3, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): O=C(O)/C(=C/c1ccc(OCc2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: PMBIASLVECKUIT-LSCVHKIXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.72, ALogP 4.87, HBA 5, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): O=C(O)C1=Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2NC(c2cccnc2Cl)=N1
InChIKey: DHUWNGUDRULOKY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 488.72, ALogP 4.99, HBA 6, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1c2ccccc2COc2ccc(C(C)(C)C)cc21
InChIKey: GLWXHYYDNBTNCR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.53, ALogP 6.26, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C)cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: UWJIITKCEVUZFM-LHDRZCKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 810.05, ALogP 5.4, HBA 9, HBD 5, PSA 176.57, QED 0.07
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: VIIORGGCTLITHW-BPKZVAPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 796.03, ALogP 5.39, HBA 8, HBD 6, PSA 187.43, QED 0.06
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: JEMNPQLEUQPAEE-PKUHJGSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 711.95, ALogP 4.57, HBA 8, HBD 6, PSA 187.43, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)nc(O)n2C1CCN(CC2COc3ccccc3O2)CC1
InChIKey: YICUZQYJOMEAKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.46, ALogP 3.53, HBA 6, HBD 1, PSA 59.75, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)nc(O)n2C1CCN(CC2COc3ccc(F)cc3O2)CC1
InChIKey: QMKVMMPDZOBAFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.45, ALogP 3.67, HBA 6, HBD 1, PSA 59.75, QED 0.73
Compound (SMILES): CCOC(Cc1ccc(OCCN2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIKey: SRDPBHFWHKEGRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.53, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.51