lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc(C)n2nc(CO)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FDZSLDFTMQSCSF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.51, ALogP 3.32, HBA 8, HBD 2, PSA 117.77, QED 0.4
Compound (SMILES): CCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NGFJETUHUOGDAK-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.58, ALogP 3.93, HBA 9, HBD 1, PSA 123.84, QED 0.3
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1
InChIKey: VZFTWWJAUZOJDH-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for binding affinity against Prothrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 393.49, ALogP 1.15, HBA 4, HBD 4, PSA 125.3, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: FBLQAKOTTHGGBJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.54, ALogP 2.28, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CCOC(=O)N[C@@H](CCSCc1ccccc1)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: SKCKHGCLMMYUID-UDIDDNNKSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 579.76, ALogP 2.09, HBA 7, HBD 5, PSA 168.72, QED 0.18
Compound (SMILES): CCOC(=O)N[C@H](CSCc1ccccc1)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: DNVHJQFDGIQCGM-UVUJQTEASA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 565.74, ALogP 1.7, HBA 7, HBD 5, PSA 168.72, QED 0.2
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: NAXMTMYDSBOGMZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: UGWUUDYHNSCFBW-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.59, ALogP 5.41, HBA 5, HBD 4, PSA 81.84, QED 0.24
Compound (SMILES): c1csc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)c1
InChIKey: YKJMMLPNQSTDLZ-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 347.47, ALogP 6.25, HBA 4, HBD 2, PSA 40.71, QED 0.4
Compound (SMILES): NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: YRXBBYUECWYNNN-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.47, ALogP 5.04, HBA 5, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): CN(C)CCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: IXKNBAGOTATIPL-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.55, ALogP 5.69, HBA 5, HBD 2, PSA 56.84, QED 0.38
Compound (SMILES): Cc1cn(C2C=CC(COC(=O)CC(O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O
InChIKey: ORSPRSGGTJQKER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.32, ALogP -1.48, HBA 9, HBD 4, PSA 185.22, QED 0.3
Compound (SMILES): C=CCOC(=O)CC(O)(CC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C
InChIKey: UZTQTCJOWHVQFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.45, ALogP -0.19, HBA 11, HBD 2, PSA 163.22, QED 0.23
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCC)CC2)cc1
InChIKey: HUTRBECWDORHKF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.55, ALogP 2.78, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC)CC2)cc1
InChIKey: WRYYVCSFLUPFIQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.5, ALogP 2, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cnc4ccccc4c3)cc12
InChIKey: YXRQLPSAIUHYFR-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 = 48 nM (pChEMBL 7.320000171661377)
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)c2cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: CVPVIKPPRAAJMA-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 = 428 nM (pChEMBL 6.369999885559082)
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(CCc3ccc4ccccc4n3)cc12
InChIKey: MNIOAJOGMPCWHE-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 585.21, ALogP 9.22, HBA 4, HBD 1, PSA 55.12, QED 0.18
Compound (SMILES): Cc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: RBTQWIMQKBKIOV-ZCNNSNEGSA-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 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): COc1ccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc2c1OC
InChIKey: IYVOISDYTHXCOF-OTWHNJEPSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.63, ALogP 5.41, HBA 6, HBD 2, PSA 66.95, QED 0.35
Compound (SMILES): C[C@@H]1C[C@@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-UWVAXJGDSA-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 = 11.75 nM (pChEMBL 7.929999828338623)
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-ZWOKBUDYSA-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 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SCCCc1ccccc1
InChIKey: UPAZMDWRUOWAKK-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.56, ALogP 6.51, HBA 4, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: WWVKBGIBCFSFOJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 490.62, ALogP 3.45, HBA 7, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccccc3)ccc2n1
InChIKey: SJYUOOBTFJKJBO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.31, ALogP 2.15, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)c3ccno3)c(C)n(CCN3CCOCC3)c12
InChIKey: FMHDIQUVOVEVPM-QHCPKHFHSA-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.59, ALogP 3.99, HBA 7, HBD 1, PSA 81.76, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCc3ccccc3)CC2)cc1
InChIKey: KASLMAICRUMQME-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 418.52, ALogP 2.05, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)c3ccon3)c(C)n(CCN3CCOCC3)c12
InChIKey: QPAOLJBNJZWLNB-DEOSSOPVSA-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 488.59, ALogP 3.99, HBA 7, HBD 1, PSA 81.76, QED 0.38
Compound (SMILES): Cc1nc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cs1
InChIKey: YZUDNGQPVIXZRU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.18, ALogP 8.23, HBA 6, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Br)c2)c1C
InChIKey: NHQICARTMJUSNL-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YIYVUBGDHLQVPT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.33, ALogP 2.64, HBA 3, HBD 2, PSA 75.27, QED 0.92
Compound (SMILES): O=C(NC(Cc1ccccc1)CP(=O)(O)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: PLVGAAWTABLUDL-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.45, ALogP 2.37, HBA 4, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): CCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: KRZUKBPDCGCSIY-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.47, ALogP 5.74, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1OC
InChIKey: UVXOCAAZEIJJRL-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.35, ALogP 2.11, HBA 6, HBD 1, PSA 90.66, QED 0.91
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(/C=C/c3ccc4ccccc4n3)cc12
InChIKey: WPAWIIMFRZUHBN-SFQUDFHCSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.2, ALogP 9.61, HBA 4, HBD 1, PSA 55.12, QED 0.19
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2cccc(OCc3ccc4ccccc4n3)c12
InChIKey: HHDAECQCXGOXFS-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: PSNNZVYJOZXYSK-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CC(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UUHKAZAEDAOOHJ-MYIOLCAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 292.36, ALogP 1.6, HBA 3, HBD 4, PSA 82.19, QED 0.63
Compound (SMILES): O=C(CCS)N[C@@H](CS)C(=O)O
InChIKey: OFHKDLLHCJDJSR-BYPYZUCNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 209.29, ALogP -0.19, HBA 4, HBD 4, PSA 66.4, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(C(=O)OCc3ccccc3)ccc2n1
InChIKey: KJKDXBKWHQYTKA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.31, ALogP 2.15, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): CCOC(=O)N[C@H](CCc1ccccc1)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: IMEDZRLYMLHXOB-FKVLARQCSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.67, ALogP 1.4, HBA 6, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@@H](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)c1ccccc1
InChIKey: NPKJLUMSUFGWOS-FRYIKTPZSA-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 505.62, ALogP 1.14, HBA 6, HBD 5, PSA 168.72, QED 0.27
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIKey: ASLAQNLSYGJKNM-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.46, ALogP 5.17, HBA 5, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2)c1C
InChIKey: MWZVTJOKICBOTQ-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.74, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: SQCLRLTXWKEFAS-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 266.32, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: CRXVFHGVQJYDBU-OYSTVDSJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.52, ALogP 1.15, HBA 5, HBD 4, PSA 150.03, QED 0.45
Compound (SMILES): NC(Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: CRXVFHGVQJYDBU-YOFPWHPASA-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 445.52, ALogP 1.15, HBA 5, HBD 4, PSA 150.03, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)Sc1ccccc1
InChIKey: XCNZWKUUQKIKAA-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 357.48, ALogP 5.93, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cc(-c3ccccc3)[nH]n2)C2CCCCCC2)c(C)c1
InChIKey: NBTSRXIMFPOHHJ-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.6, ALogP 6.76, HBA 2, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JUIQFSLMZIMPOO-AOJGPSJRSA-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 518.57, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)s1
InChIKey: GFAWBYQCJNZYGH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 480.51, ALogP 5.86, HBA 4, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c1
InChIKey: XULRRHPSHZGOJX-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.51, ALogP 5.86, HBA 4, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1ccsc1C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: XYPNSIBKATVQIJ-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 480.51, ALogP 5.86, HBA 4, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1C
InChIKey: NOGPKEUHXUEEMB-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIKey: IZMALEQEGAIKHO-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=C(O)[C@H]1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-ZCFIWIBFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: FAKRSMQSSFJEIM-NKWVEPMBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(CS)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LYUKXFZORMISHI-NSHDSACASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.33, ALogP 1.21, HBA 3, HBD 4, PSA 82.19, QED 0.62
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SCCN1CCOCC1
InChIKey: JVUSQNPRNBMEIQ-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.54, ALogP 4.21, HBA 6, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccccc3)cnc2n1
InChIKey: KSNYSAKMIOCBMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.3, ALogP 1.55, HBA 7, HBD 2, PSA 117.01, QED 0.7
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1C
InChIKey: BKOUWZNEIBPFLN-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCC/N=C(\NC#N)NCc1ccccn1)NC(=O)[C@H](CCC/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: CQCBNIFHUVHVQS-OCWVAJRQSA-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1534.8
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2C)c1C
InChIKey: LNYAMQUNDCLJNS-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 = 990 nM (pChEMBL 6)
Descriptors: MW 300.77, ALogP 3.05, HBA 4, HBD 1, PSA 72.2, QED 0.95
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: UFDPLUYEUOHMIW-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.29, ALogP 2, HBA 6, HBD 1, PSA 115.34, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Br)cc2)c1C
InChIKey: LYUKKAPARIOLQD-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): C1=C(c2ccccc2)N2CCN=C2c2ccccc21
InChIKey: BQZMIACXPZZPMB-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.31, ALogP 3.26, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Clc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: KNRZKSWPBFNURY-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 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 280.76, ALogP 3.91, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SCc1ccc(Cl)cc1
InChIKey: ZKGRFGHBTVBHDR-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.95, ALogP 6.73, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SCc1ccccc1
InChIKey: KICAWPYJPLMZJY-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 371.5, ALogP 6.08, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C
InChIKey: QMSFPROXLUXLJW-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 441.64, ALogP 8.18, HBA 4, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)nc2)C2CCCCCC2)c(C)c1
InChIKey: KVGDCQJANIWEJB-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.62, ALogP 7.43, HBA 2, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccn3)cc2)C2CCCCCC2)c(C)c1
InChIKey: HFINUKOTDSPHNR-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.62, ALogP 7.43, HBA 2, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2cc[nH]n2)c1
InChIKey: XCMUCRXXBCAKCO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 489.67, ALogP 6.46, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): O=C(O)C(CCc1ccccc1)NC1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O
InChIKey: ZWHXNABGNKHSNF-SSHXOBKSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.48, ALogP 1.57, HBA 5, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1c(Br)cc(O)cc12
InChIKey: JYVSUFJBMGEYDZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.12, ALogP 3.87, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1sc1ccccc12
InChIKey: PVSPFDYRVIHMSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 268.29, ALogP 3.87, HBA 4, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): CN(CC(=O)O)C(=O)CCS
InChIKey: CBWPVSIFVARHJV-UHFFFAOYSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 177.22, ALogP -0.15, HBA 3, HBD 2, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: YGFFDGGBXABQNE-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.74, ALogP 9.64, HBA 4, HBD 1, PSA 64.63, QED 0.22
Compound (SMILES): Nc1nc(N)c2cc(CO)ccc2n1
InChIKey: PPNGJOWRIQGLBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 190.21, ALogP 0.29, HBA 5, HBD 3, PSA 98.05, QED 0.6
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccccc1
InChIKey: UPIGGXVTJQLGAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 279.35, ALogP 2.43, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)Cc3ccccc3)ccc2n1
InChIKey: REYPJOXTPDRLEY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 2.08, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: ZUUYBYXXYXMUNP-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.59, ALogP 2.38, HBA 6, HBD 2, PSA 84.83, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: AOAPRAZBFITKHR-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.42, ALogP 4.56, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): O=C(NC(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIKey: JIBNAKNPXHCTBI-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 561.64, ALogP 9.64, HBA 4, HBD 1, PSA 64.63, QED 0.22
Compound (SMILES): O=C(N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: HLRKZJGFBFPUHG-LYJTUWAMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 529.59, ALogP 2.38, HBA 6, HBD 3, PSA 153.55, QED 0.44
Compound (SMILES): NCCCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: AXRXFRGZPISJFC-BRXZJMEYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 560.65, ALogP 2, HBA 7, HBD 5, PSA 188.36, QED 0.21
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: QJEIHINBTJNIIJ-ONEXVHNNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 573.6, ALogP 2.92, HBA 6, HBD 4, PSA 162.34, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)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)cc1
InChIKey: AYJNZYKVWZZRRP-PZYJALBSSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 601.77, ALogP 1.55, HBA 6, HBD 5, PSA 176.56, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(N)=O
InChIKey: FCGDCUCQJJMQFE-NMYDEOLLSA-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 669.82, ALogP 3.8, HBA 6, HBD 5, PSA 168.72, QED 0.16
Compound (SMILES): CCOC(=O)N[C@H](C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: JRRPMZOCQGEYNP-HOSILWTGSA-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 544.61, ALogP -2.41, HBA 8, HBD 7, PSA 261.63, QED 0.06
Compound (SMILES): CCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: BKAWDTNCWDCENS-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.55, ALogP 6.91, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: GWQPVXKPORBEIM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 529.06, ALogP 4.54, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc2n1
InChIKey: DOWMVOLSMAPVBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.32, ALogP 1.85, HBA 7, HBD 3, PSA 141.42, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)cc1
InChIKey: SQLYEWBPPTXDRF-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 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 411.62, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)c1
InChIKey: RSAQDZVYAIXCFK-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.62, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.76
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](CCC(N)=O)C(N)=O
InChIKey: UWDZCEGEKVNRNO-LEAZDLGRSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 563.66, ALogP -1.3, HBA 8, HBD 7, PSA 237.83, QED 0.11
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](C(N)=O)c1ccccc1
InChIKey: YITWWOAOSLONDA-HCUBDLJJSA-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 568.68, ALogP 0.81, HBA 7, HBD 6, PSA 194.74, QED 0.16
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1Br
InChIKey: KGWZRCWOQCGAFF-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1Br
InChIKey: PBPOTRLJYLWSKV-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
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(C)C)C(N)=O)C(C)C
InChIKey: UXMLSTLKMYTZDI-WJMWBRGCSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.69, ALogP 1.73, HBA 6, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@H](CC(=O)c1ccccc1)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: NEPHUBPCASYVIU-KMQSCTNJSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 547.65, ALogP 1.04, HBA 7, HBD 5, PSA 185.79, QED 0.2
Compound (SMILES): CCOC(=O)N[C@H](Cc1csc2ccccc12)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: LQLKYWPTQNSVHL-JDLLUZBXSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 575.73, ALogP 2.22, HBA 7, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc([N+](=O)[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: BYLMLBNZGUUZRW-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 564.64, ALogP 0.91, HBA 8, HBD 5, PSA 211.86, QED 0.15
Compound (SMILES): CC(C)(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ITFXGUDPBMEBQT-LBPRGKRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.39, ALogP 1.99, HBA 3, HBD 4, PSA 82.19, QED 0.64
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cnccn3)cc12
InChIKey: OWXSXDNOMGMHFC-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.11, ALogP 7.26, HBA 6, HBD 1, PSA 77.24, QED 0.23