lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC/N=C(/NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NC(N)=O
InChIKey: QOWKDRABFPGICR-SBSZEXOESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1555.81
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCCCc1ccccc1
InChIKey: IZXBSZGQMAEYJI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.49, ALogP 5.79, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(C2=Cc3cc(Cl)ccc3C3=NCCN23)cc1
InChIKey: SAIHPDTXXDQRSJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.87, ALogP 5.21, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CC(C)(C)c1cccc(C2=Cc3ccccc3C3=NCCN23)c1
InChIKey: GVSJNEVJDKYMFT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.42, ALogP 4.56, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JICPLVNQNDWMTG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.6, ALogP 7.53, HBA 2, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(F)cccc1F
InChIKey: XHTLHOHRWRVUML-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 6.89, HBA 4, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: FRRBZAWGIXDPEE-GCBQAYLCSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.67, ALogP -0.49, HBA 6, HBD 6, PSA 188.59, QED 0.17
Compound (SMILES): CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: BLSYUJYBTZIWPX-CHLMOITFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.68, ALogP 0.74, HBA 6, HBD 5, PSA 176.56, QED 0.2
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: WZTNVCMELDPHHH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.03, ALogP 4.45, HBA 7, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): COc1ccc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: PYIMSHDBFPNQOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: DSNNFNGZIRHJEK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIKey: KKGVSJKUAVTHHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.65, ALogP 6.51, HBA 5, HBD 2, PSA 96.61, QED 0.29
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: BYYGKIBKXHSGBW-YGXYGYJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 737.87, ALogP 0.7, HBA 8, HBD 9, PSA 244.67, QED 0.05
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1)c1cccs1
InChIKey: MBJIMEPOUWVXCI-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 432.03, ALogP 4.9, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: ATFPFLNWBZIBTJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.59, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N(Cc1ccccc1)C(C)C
InChIKey: OSBLUNACBUJQPA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.55, ALogP 6.09, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NYBGUTIMRHCTPX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 515.46, ALogP 4.49, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nc4ccccc4o3)cc12
InChIKey: VEKLFYHFQHKNEG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.15, ALogP 8.61, HBA 6, HBD 1, PSA 77.49, QED 0.18
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N(c1ccccc1)c1ccccc1
InChIKey: MANKFQZSIMWMCK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.54, ALogP 7.01, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N(C)C(=O)N(c1ccccc1)c1ccccc1
InChIKey: DVOKQRPHQPXISU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.56, ALogP 7.36, HBA 2, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(N)=O
InChIKey: KXCFYCXIIFCVSM-QESAQDPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 548.69, ALogP 0.62, HBA 7, HBD 6, PSA 194.74, QED 0.14
Compound (SMILES): CCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: UZZLPQYOWSZFFC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.58, ALogP 7.3, HBA 4, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: CLBIXESACWOVRD-SXLOBPIMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 14.49 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccco3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: JZKQUJKQSKTEON-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.52, ALogP 3.26, HBA 6, HBD 2, PSA 99.85, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCC/N=C(\NC#N)NCc1ccccn1)NC(=O)[C@H](CCCC/N=C(\NC#N)NCc1ccccn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DKUOYDRMBYDLOG-JXNRRDTPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1562.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCC/N=C(/NC#N)NC(C)C)NC(=O)[C@H](CCCC/N=C(/NC#N)NC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HHGQDWYZTIJIAL-JAVIZHSQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1464.79
Compound (SMILES): CCCC/N=C(\NC#N)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCCN/C(=N/CCCC)NC#N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: UFHRAKGNHVTPTP-ZCBIAVQBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1492.84
Compound (SMILES): Cc1nc2ccc(COc3ccc4c(c3)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n4Cc3ccc(Cl)cc3)cc2s1
InChIKey: PNEARVPJFRJSAQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 607.24, ALogP 9.38, HBA 6, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): COc1ccc2nc(COc3ccc4c(c3)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n4Cc3ccc(Cl)cc3)sc2c1
InChIKey: WDEVHHVMIKJTLS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 623.24, ALogP 9.08, HBA 7, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nc4cc(C(F)(F)F)ccc4s3)cc12
InChIKey: REWLPRHOQIGWLH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 661.21, ALogP 10.09, HBA 6, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): NCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIKey: QCQZSPOSSIOOJT-VBFAWGIDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.6, ALogP 1.8, HBA 7, HBD 5, PSA 188.36, QED 0.22
Compound (SMILES): N#CCC(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: LORSXCLZHKMKKT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition constant determined for neutral endopeptidase (NEP)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.43, ALogP 2.53, HBA 4, HBD 2, PSA 107.26, QED 0.66
Compound (SMILES): CN(C)c1ccc(CN(Cc2cccc(-c3cc[nH]n3)c2)C(=O)Nc2c(F)cc(F)cc2F)cc1
InChIKey: YKPWIOMOALIGCF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.51, ALogP 5.79, HBA 3, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cccs3)CC2)CC1
InChIKey: HPSXIRMSZPEQTB-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.62, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc(C(CC4CC4)CC4CC4)cc3=O)C3CC3)c2)cc1
InChIKey: LRXJDFZFCDVFAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 544.67, ALogP 6.24, HBA 6, HBD 2, PSA 120.4, QED 0.29
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: OJUIXDNZVXSATE-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 742.93, ALogP 1.07, HBA 8, HBD 8, PSA 219.23, QED 0.05
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: JXNPRGCRKXHYPH-KFIZHRIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 770.98, ALogP 1.9, HBA 8, HBD 9, PSA 228.02, QED 0.05
Compound (SMILES): N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: HHCUIUUICDIYLM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.9, ALogP 3.45, HBA 6, HBD 1, PSA 83.18, QED 0.59
Compound (SMILES): CCCC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: RQFIOXPFEDCKHA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.27, ALogP 10.36, HBA 5, HBD 1, PSA 64.35, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cc1
InChIKey: UYOSMJLYSRXRLI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.57, ALogP 3.07, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: CSPZUTOUGAFHRT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.69, ALogP 8.86, HBA 4, HBD 1, PSA 64.63, QED 0.25
Compound (SMILES): COc1cccc2c(C(=O)NC3CC(C)(C)CCC3(C)C)c(C)n(CCN3CCOCC3)c12
InChIKey: ZKORURXUCODWEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.64, ALogP 4.63, HBA 5, HBD 1, PSA 55.73, QED 0.69
Compound (SMILES): COC(=O)[C@H](Cc1cccs1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: ZTVSDIAUVJTDBW-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.61, ALogP 2.87, HBA 8, HBD 1, PSA 82.03, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1cscn1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: DASJZLRMPZWLLM-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.59, ALogP 2.26, HBA 9, HBD 1, PSA 94.92, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-HLIPFELVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 8.77 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-QKLQHJQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: DFMZPEGTLXIMQA-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 566.73, ALogP 0.19, HBA 8, HBD 6, PSA 194.74, QED 0.14
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]ccc34)cc12
InChIKey: KABCJYIMLUDARM-HAGHYFMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 462.62, ALogP 5.54, HBA 5, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): C[C@H](NC(CCc1ccccc1)C(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YVLVSCYCRVAQAF-JDLVMGNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 347.42, ALogP 0.53, HBA 4, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Br)c1Br
InChIKey: OHDADZJUNZPHRL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.06, ALogP 3.31, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Cl)c1Br
InChIKey: YKMBONBMAQCVGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.61, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2F)c1Br
InChIKey: ROZIFONKJKKVJE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.15, ALogP 2.69, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCC(CC)Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KHORRYDPPCADSY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 460.6, ALogP 3.57, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): N#CCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: FPAPTZAOPMWDRV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition constant determined for Neutral endopeptidase (NEP)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.42, ALogP 1.44, HBA 4, HBD 3, PSA 119.29, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1)c1cccs1
InChIKey: BMOMPPTVRLYMKB-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.03, ALogP 4.9, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(Cl)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: BGZIQVATPJECEV-QKLQHJQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(OC)cc(OC)cc1OC
InChIKey: TVCNWMUHQDAMMH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.6, ALogP 6.64, HBA 7, HBD 1, PSA 92.32, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: VXQMBLUFKRQEEZ-ITWBUVANSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.59, ALogP -1.2, HBA 7, HBD 4, PSA 159.06, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: ILPWTRSESJAHLJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.59, ALogP 6.88, HBA 2, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LTBGPKCCKBQIQA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 6.55, HBA 2, HBD 3, PSA 70.23, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: UGNBXNCTBFTMDW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.59, ALogP 7.48, HBA 3, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): CCCCCCCCC(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: NTYMBFYAPNSUMM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.6, ALogP 7.33, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(N(C)C)cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: KSRYARXKFMIXFA-CWTKIQHKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 669.76, ALogP 2.86, HBA 12, HBD 1, PSA 141.01, QED 0.1
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(Br)cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: OLFMCGLZTSHJCW-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 705.59, ALogP 3.55, HBA 11, HBD 1, PSA 137.77, QED 0.11
Compound (SMILES): NCCCCC(N)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: BNBIQTQPUMEZAM-JQOZAWANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.51, ALogP 0.04, HBA 6, HBD 5, PSA 176.05, QED 0.29
Compound (SMILES): C[C@H](NP(=O)(O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MSXGVTUDEXFITQ-AAEUAGOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.32, ALogP 1.36, HBA 4, HBD 3, PSA 116.17, QED 0.63
Compound (SMILES): C[C@H](NC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BSXVKGXFKUIGTB-YUMQZZPRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 274.34, ALogP -0.11, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C[C@H](NC(CCC(=O)Nc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WURJETPEVFGNGA-JDLVMGNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 391.42, ALogP 0.91, HBA 5, HBD 4, PSA 136.04, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(CCc1ccccc1)C(=O)O)C(N)=O
InChIKey: WNNJXDIQECNRGK-XRJCJLGXSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 347.42, ALogP 0.53, HBA 4, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1
InChIKey: RHTOEITZKIINCY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 486.62, ALogP 3.74, HBA 7, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: ZBDXZEGIXHCDMC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C4(C)CCC(C4)C3(C)C)c(C)n(CCN3CCOCC3)c12
InChIKey: XWGGGOMMJKYRJR-ZUQPMPHSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.63, ALogP 4.24, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): O=C(CCS)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XGAOFGPISXHGSA-JTQLQIEISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1)c1cccs1
InChIKey: GBBXKCGHLOWKFM-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.03, ALogP 4.9, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): C[C@H]1C[C@H](c2cc3c(Cl)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KHDWPPOQGTVCHK-KSZLIROESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): C1=C(c2ccncc2)N2CCN=C2c2ccccc21
InChIKey: MFVYQGMRRKNURM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 247.3, ALogP 2.66, HBA 3, HBD 0, PSA 28.49, QED 0.77
Compound (SMILES): C1=C(c2cccnc2)N2CCN=C2c2ccccc21
InChIKey: AOUCELMJZHXMIS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 2.66, HBA 3, HBD 0, PSA 28.49, QED 0.77
Compound (SMILES): C1=C(c2cccs2)N2CCN=C2c2ccccc21
InChIKey: IGSMEDIYXRMEEB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.34, ALogP 3.32, HBA 3, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N1CCC(c2ccccc2)CC1
InChIKey: VHYKZTVJUFXKEL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.56, ALogP 6.05, HBA 2, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Br)ccc2Br)c1Br
InChIKey: MHBBBDQTHOUULU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.96, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: LHFACMLRLIZFFO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.11, ALogP 3.87, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: SNGJNKYHUIWDTO-ZUBDYPCQSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.79, ALogP 4.46, HBA 11, HBD 1, PSA 137.77, QED 0.09
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIKey: CLPWBUFXXHAYCP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.68, ALogP 8.16, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): COC(=O)C(OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: OTPSBOILXJCYBE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.47, ALogP 5.07, HBA 6, HBD 1, PSA 90.93, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCc1ccccc1
InChIKey: UQEVMBUINPHPLI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 355.43, ALogP 5.36, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-BJDJZHNGSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIKey: LVPZCKVPABYHPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.42, ALogP 4.2, HBA 5, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: STHSUOBQLNQDON-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.02, ALogP 3.46, HBA 7, HBD 1, PSA 82.03, QED 0.44
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)C1CC1
InChIKey: UGLFTGRWLZUBNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 570.71, ALogP 6.92, HBA 6, HBD 2, PSA 109.5, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)CCS)C(=O)O
InChIKey: FAPDIFQKAUWYTG-ZETCQYMHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 205.28, ALogP 0.53, HBA 3, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): Oc1sc(Nc2ccc(Br)cc2)nc2c3ccccc3nc1-2
InChIKey: JJDVFHAITIXRFR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 13 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.25, ALogP 5.01, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: CGDLXUGHZUDIDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.43, ALogP 5.58, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): C[C@H]1C[C@H](c2cc3cccc(F)c3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: YBWIVXPYNCSJKS-SCTDSRPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 21.95 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: GOYJQBUTBBQPFC-HQRMLTQVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1Br
InChIKey: KLVAVDXAWNBCNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: IPXMBZCQSUMHQH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.14, ALogP 4.26, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CC(C(=O)O)C1CCCCC(CS)C1=O
InChIKey: WGECAUDWTONXKZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 230.33, ALogP 2.01, HBA 3, HBD 2, PSA 54.37, QED 0.58
Compound (SMILES): CCCN(C)C1CCc2n[nH]cc2C1
InChIKey: UICRRSDXFBSSOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rat corpus striatum using [3H]Apomorphine as radioligand
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 193.29, ALogP 1.61, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): C[C@H](CC(CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: IBCUEOZCDMUSMM-BIYUGTDDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 395.45, ALogP 3.39, HBA 3, HBD 2, PSA 94.91, QED 0.71
Compound (SMILES): C[C@H](NC(CCC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AMUOMYNSVLFGSU-NGKXAEKTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 517.32, ALogP 1.52, HBA 5, HBD 4, PSA 136.04, QED 0.36
Compound (SMILES): C[C@@H]1CCCC(NC(CCc2ccccc2)C(=O)O)C(=O)N1CC(=O)O
InChIKey: CTSKSCPCVAXLDX-IUDNXUCKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c(OCc3ccc4ccccc4n3)cccc12
InChIKey: JKBWJDWEPWWAOQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccnc4ccccc34)cc12
InChIKey: OBRSNLVMFANXER-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17