lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CNCCN4CCNCC4)cc3)cc2n1
InChIKey: CCUYECGXGAFGTM-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.66, ALogP 5.18, HBA 6, HBD 4, PSA 68.01, QED 0.23
Compound (SMILES): CCc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: QKQNERYMHFSTEV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound were tested for the inhibition of [3H]PAF binding to human platelets.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.37, ALogP 3.82, HBA 2, HBD 0, PSA 15.6, QED 0.81
Compound (SMILES): FC(F)(F)c1cccc(C2=Cc3ccccc3C3=NCCN23)c1
InChIKey: WAPIGQCOZADHIY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound were tested for the inhibition of [3H]PAF binding to human platelets.
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.31, ALogP 4.28, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): C1=C(c2ccco2)N2CCN=C2c2ccccc21
InChIKey: MPHXEVVWESQAFK-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 236.27, ALogP 2.85, HBA 3, HBD 0, PSA 28.74, QED 0.76
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCP(=O)(O)O
InChIKey: FJKGFECNHQNFLZ-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 251.17, ALogP -0.37, HBA 3, HBD 3, PSA 115.14, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CP(=O)(O)O
InChIKey: FRYRZVPIOLRNTA-YFKPBYRVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 237.15, ALogP -0.76, HBA 3, HBD 3, PSA 115.14, QED 0.56
Compound (SMILES): COc1cccc2c(C(=O)N[C@H](C)Cc3ccccc3)c(C)n(CCN3CCOCC3)c12
InChIKey: QOIUGIXJHHEJCO-LJQANCHMSA-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 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.57, ALogP 3.65, HBA 5, HBD 1, PSA 55.73, QED 0.59
Compound (SMILES): C[C@H](NC(C(=O)O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LLFFWZDDRVOVRS-QGZBPCDMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin converting enzyme (ACE); Activity is for a diastereomeric or racemic mixture
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 467.52, ALogP 1.53, HBA 5, HBD 4, PSA 136.04, QED 0.42
Compound (SMILES): CC(COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: SRMSQPPXSZMISX-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.18, ALogP 8.46, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccccc3)ccc2n1
InChIKey: SQHNSLWKFCXHKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QRVBRYPASA-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 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-OTWHNJEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): O=C(NC(CCc1ccccc1)P(=O)(O)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: XLHBUNPXTBYPMK-XJDOXCRVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.45, ALogP 2.72, HBA 4, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): CC(C)c1csc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)n1
InChIKey: MMUIROFVAQDTLY-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 585.24, ALogP 9.05, HBA 6, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR beta
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C1=C(c2ccc(CN(C3CCCCC3)C3CCCCC3)cc2)N2CCN=C2c2ccccc21
InChIKey: HBZLAMVCSTTXNG-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 439.65, ALogP 6.73, HBA 3, HBD 0, PSA 18.84, QED 0.51
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)N(C)C(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: VVFXEIWLIYUYDF-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 475.71, ALogP 9.2, HBA 4, HBD 0, PSA 55.84, QED 0.24
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1
InChIKey: PSRIIUUKNWOHQJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.61, ALogP 5.28, HBA 6, HBD 3, PSA 99.93, QED 0.31
Compound (SMILES): CSCCCNC1CCc2n[nH]cc2C1
InChIKey: QUJDNNNGGPPYGI-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 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 225.36, ALogP 1.61, HBA 3, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: PDLBTPKSQYCOOT-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.58, ALogP 4.81, HBA 6, HBD 4, PSA 94.73, QED 0.25
Compound (SMILES): Clc1ccc(C2=Cc3ccccc3C3=NCCN23)c(Cl)c1
InChIKey: MHLUKERWGPYJNC-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 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 315.2, ALogP 4.57, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): C[C@H](NC(CCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSXIHAWDZYYCHW-NZEUDUFCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 435.48, ALogP 1.2, HBA 6, HBD 4, PSA 145.27, QED 0.38
Compound (SMILES): C[C@@]1(CCS)C(=O)N2CC=C[C@@H](C(=O)O)N2C1=O
InChIKey: XSKPAKOKPXEERW-WRWORJQWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.31, ALogP -0.08, HBA 4, HBD 2, PSA 77.92, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: GNNAXEPAOIUDTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.55, ALogP 3.16, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NPFGSGCFKYSLPI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.38, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(N)cc1)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: TWVDHNIWLMEMCW-DVWBAYGPSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 534.66, ALogP 0.59, HBA 7, HBD 6, PSA 194.74, QED 0.19
Compound (SMILES): COc1cccc2c(C(=O)NC3CCCC3(C)C)c(C)n(CCN3CCOCC3)c12
InChIKey: DKQJDLYJNNOLMR-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.56, ALogP 3.6, HBA 5, HBD 1, PSA 55.73, QED 0.79
Compound (SMILES): CCCCCCCCCCCCC(C)(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: JIIZPEMIXUVDNL-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.71, ALogP 9.25, HBA 4, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): CCCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: VWCGMAGYNUONGK-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.67, ALogP 8.41, HBA 4, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
InChIKey: RVRQRHMZEAEFFS-CAIZAGQASA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.61, ALogP -0.78, HBA 7, HBD 6, PSA 211.81, QED 0.17
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: ACAKNWPQYUOPJJ-XPYUAMARSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.57, ALogP -0.57, HBA 7, HBD 6, PSA 206.02, QED 0.19
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR beta
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C
InChIKey: JVCIMCNGIOFJNL-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): c1ccc(CCNC2CCc3n[nH]cc3C2)cc1
InChIKey: OVLLSQWJAWLJFE-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 = 15310 nM (pChEMBL 4.820000171661377)
Descriptors: MW 241.34, ALogP 2.1, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: ITWYSOIYYHELQO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.25, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Clc1cccc(C2=Cc3ccccc3C3=NCCN23)c1
InChIKey: ONPNIDSLTDIICC-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 280.76, ALogP 3.91, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): Fc1ccccc1C1=Cc2ccccc2C2=NCCN12
InChIKey: CRASKXTVWBAFRS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.3, ALogP 3.4, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): Fc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: VEBPJTHQZBIXPY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound were tested for the inhibition of [3H]PAF binding to human platelets.
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.3, ALogP 3.4, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: YLHZEAAGXJHOIN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.61, ALogP 7.69, HBA 4, HBD 1, PSA 64.63, QED 0.33
Compound (SMILES): CCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: NSHCXTCVIKWWST-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.58, ALogP 7.3, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): CN(CCO)Cc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: MVLNKEXGMMGTDC-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.56, ALogP 5.61, HBA 5, HBD 3, PSA 64.18, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YMQWZRPLMNNHEU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.38, ALogP 2.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(Cl)cc1)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: KPCWUVNJXWYQSW-DVWBAYGPSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.09, ALogP 1.66, HBA 6, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(OC(C)=O)cc1)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: XMWWJROHHGSQSU-QMZRJTEUSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 577.68, ALogP 0.93, HBA 8, HBD 5, PSA 195.02, QED 0.15
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(OCC)cc1)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: MZOMUUYLOJLHIG-IITNATTFSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.7, ALogP 1.4, HBA 7, HBD 5, PSA 177.95, QED 0.2
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1[C@@H]2CC[C@H]1C[C@H](c1cc3ccccc3s1)C2
InChIKey: QCXQLGPXPZCQFK-BURNTYAHSA-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 = 30.55 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.59, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(Cl)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KXKBDSUJUPNHRP-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 = 24.85 nM (pChEMBL 7.610000133514404)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1Br
InChIKey: WAIXPTZIWAKDPT-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.16, ALogP 2.55, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2)c1C
InChIKey: WAVGFLOYJLOYFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.74, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCCCCCCCCCC(C)(C)COC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: RTAWIKRHFIUYRU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.69, ALogP 8.72, HBA 4, HBD 1, PSA 64.63, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: ZLGNIAQBPHBDCX-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Br)c1C
InChIKey: FICDMFJBLNFMAR-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: XWNXSAKNQIGGHJ-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 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 373.27, ALogP 3.81, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2n[nH]cc2C1
InChIKey: PMFQVFIYEWDCCD-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.45, ALogP 3.28, HBA 3, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O
InChIKey: MIXWSSHLXAJWQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.31, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
InChIKey: CCIAKLNNTHBVOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.43, ALogP 3.92, HBA 6, HBD 1, PSA 94.68, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1Br
InChIKey: KMCRCRNDCWERHK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: PYYRREGNQSPRRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1Cl
InChIKey: JHAHKJADRVGKDQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.71, ALogP 2.44, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1C
InChIKey: SZJKGOUNLCLNNW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1Br
InChIKey: MFSNNOLDVFKULH-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1Cl
InChIKey: UMHDNWCECBYHIF-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.81, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): c1csc(CCNC2CCc3n[nH]cc3C2)c1
InChIKey: JBGKPAYHRKFYTB-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 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.37, ALogP 2.16, HBA 3, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2n[nH]cc2C1
InChIKey: ANIKEXZTCGXTKJ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.42, ALogP 3.22, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): C[C@H]1C[C@H](c2cc3c(C(F)(F)F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: IXVXZUNOBJNUJF-KSZLIROESA-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 = 24.23 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.58, ALogP 6.41, HBA 4, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: XASGTXGCZRUMSA-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 294.38, ALogP 3.02, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): C[C@H](NC(CCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QGZQLDTWDPQTFE-SMOXQLQSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.32, ALogP -1.16, HBA 5, HBD 4, PSA 132.96, QED 0.46
Compound (SMILES): CCc1ccc(Br)c(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: UULNADYKRFTRFV-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.25, ALogP 3.42, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2)c1Br
InChIKey: KZMQHIBFSGTCHI-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.61, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): O=C(CS)N[C@@H](CS)C(=O)O
InChIKey: YKAZZRWCNMLLKW-VKHMYHEASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 195.26, ALogP -0.58, HBA 4, HBD 4, PSA 66.4, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)CS)C(=O)O
InChIKey: IOPJJFFNJXHRQO-VKHMYHEASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 207.21, ALogP -1.04, HBA 4, HBD 4, PSA 103.7, QED 0.43
Compound (SMILES): CCCc1ncn2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UYVSKIQQPYXBSD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.46, ALogP 3.22, HBA 8, HBD 2, PSA 117.77, QED 0.44
Compound (SMILES): CCCc1nc(C)n2c(=O)n(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CJCGCOGXWYIGGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.51, ALogP 3.13, HBA 8, HBD 1, PSA 106.65, QED 0.43
Compound (SMILES): CCCCc1nc(C)n2nc(O)nc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JGQLHSSJPXISQJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.48, ALogP 4.44, HBA 6, HBD 2, PSA 100.61, QED 0.46
Compound (SMILES): CCCCCCCCCCCNS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: KRDBOYJVOTWQAT-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.59, ALogP 1.16, HBA 4, HBD 2, PSA 98.33, QED 0.29
Compound (SMILES): CCCCCCCCCCCNS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: KRDBOYJVOTWQAT-KRWDZBQOSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.59, ALogP 1.16, HBA 4, HBD 2, PSA 98.33, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N2CCN(C(=O)CC[C@H](C(=O)NO)N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: OFZVYCJFRAOYDT-HHHXNRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 683.74, ALogP 2.65, HBA 10, HBD 3, PSA 176.28, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)cc1
InChIKey: QXRPAVFLMONUIM-HHHXNRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 668.73, ALogP 2.75, HBA 10, HBD 2, PSA 164.25, QED 0.22
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: XHLWYEWXYHRDQW-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 606.65, ALogP 1.57, HBA 10, HBD 2, PSA 164.25, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)NO)cc1
InChIKey: JOWJBDDXZQDSJB-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 612.68, ALogP 0.37, HBA 10, HBD 2, PSA 172.09, QED 0.27
Compound (SMILES): CCCCc1nc(C)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MGLGJQXCOQEZGK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.51, ALogP 3.92, HBA 8, HBD 2, PSA 117.77, QED 0.39
Compound (SMILES): CCCc1nc(C)n2c(S)nnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: REVZJURCOHMQRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.55, ALogP 4.11, HBA 8, HBD 2, PSA 97.54, QED 0.38
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)O
InChIKey: QPPODAOWFXCUGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.46, ALogP 4.12, HBA 6, HBD 1, PSA 94.68, QED 0.69
Compound (SMILES): CCCCc1nc(C)n2c(S)nnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AEPGYTQBSCNETR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.58, ALogP 4.5, HBA 8, HBD 2, PSA 97.54, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1Br
InChIKey: JNBSJLZGQLLABB-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.26, ALogP 4.21, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): O=C(N[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: UGWBRAYXRQCGOJ-BLAYRMRBSA-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 475.5, ALogP 1.21, HBA 6, HBD 3, PSA 153.55, QED 0.48
Compound (SMILES): NCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIKey: UAEWWVGRJQPRGP-CPSIJMPNSA-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 506.56, ALogP 0.84, HBA 7, HBD 5, PSA 188.36, QED 0.23
Compound (SMILES): C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LVQWOSPIEDBWDT-XRJCJLGXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 384.37, ALogP 1.18, HBA 4, HBD 4, PSA 127.17, QED 0.5
Compound (SMILES): NCCC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OZPFXIPKGLHUDK-QRFGZVGRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.47, ALogP 0.85, HBA 5, HBD 4, PSA 132.96, QED 0.44
Compound (SMILES): Cc1cccc(C)c1SC(=O)NC(=O)Sc1c(C)cccc1C
InChIKey: WISCQHRZQZLZNG-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 345.49, ALogP 5.63, HBA 4, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCc1ccc(Br)c(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: YAVZYMOTSKGJQK-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.11, ALogP 3.87, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): CC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZOUTYVWHWSUKPL-NCWAPJAISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.39, ALogP 1.85, HBA 3, HBD 4, PSA 82.19, QED 0.61
Compound (SMILES): CCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: OLJAPHMBAMBVKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.48, ALogP 3.12, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: RBRSAOMOZVVQSQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 328.39, ALogP 0.44, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: LPYVSRFVXYNNGX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone sulfatase was determined
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 231.23, ALogP 0.06, HBA 5, HBD 1, PSA 95.69, QED 0.74
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-TWVZQSRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Guinea pig ileum
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CCCc1nc(C)n2ncnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FWZKQZUEJPQQDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.49, ALogP 3.82, HBA 7, HBD 1, PSA 97.54, QED 0.46
Compound (SMILES): Cc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: CMJCEGZQDMAHMN-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 260.34, ALogP 3.57, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: ZLOHPGJKHJCBHZ-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.09, ALogP 3.32, HBA 5, HBD 1, PSA 81.43, QED 0.81
Compound (SMILES): CNc1ccc(C)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: KPISXONXINCUAB-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 360.23, ALogP 2.9, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N1c2ccccc2Cc2ccccc21
InChIKey: BRBZRNXMSMPAIN-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 427.55, ALogP 6.92, HBA 2, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CCCCCCCCCCCCSC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C
InChIKey: PFNZJSAJBBMSHQ-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 465.77, ALogP 9.51, HBA 4, HBD 1, PSA 46.17, QED 0.22
Compound (SMILES): CCCCCCCCCCCCC(C)SC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: OHHALAJLLJEUTC-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.76, ALogP 9.57, HBA 4, HBD 1, PSA 55.4, QED 0.26
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YWBPEHFIHKFMMC-DBRKOABJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: VEHQFHWMDLMEIN-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from rat plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.34, ALogP 0.51, HBA 7, HBD 2, PSA 124.19, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ASAWOFDUWGCHTE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.73, ALogP 7.7, HBA 3, HBD 2, PSA 75.27, QED 0.25
Compound (SMILES): CCOc1ccccc1-c1ccc2c(c1)N1CCNCCC1C2
InChIKey: APHALUMQULVZII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94