lovingscience/chembl-v37-raw-activities huggingface dataset:
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](Cc1cccs1)C(N)=O
InChIKey: QCBTXQQQAXHKPV-QGQQZZQASA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.73, ALogP 0.74, HBA 8, HBD 6, PSA 194.74, QED 0.15
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](CCCN)C(N)=O
InChIKey: IICSTVRTQJSLJS-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 549.67, ALogP -0.83, HBA 8, HBD 7, PSA 220.76, QED 0.11
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cc4ccccc4cn3)cc12
InChIKey: MWMJXUWAUJNMGT-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 = 10 nM (pChEMBL 8)
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(OCc3ccc4cc(F)c(F)cc4n3)cc12
InChIKey: XFWBOFOWLVKDND-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 623.17, ALogP 9.29, 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(OCc3ccc4cc(F)ccc4n3)cc12
InChIKey: DLGWBFQHBSMILC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.18, ALogP 9.15, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCNC(=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: XBTXEXFVFNLRSA-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.66, ALogP 0.58, HBA 5, HBD 6, PSA 171.52, QED 0.21
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: VHXWPKUXXIKXSS-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.64, ALogP 1.01, HBA 6, HBD 5, PSA 168.72, QED 0.25
Compound (SMILES): c1ccc(Nc2ccc(Nc3ncnc4cc(-c5ccccc5)sc34)cc2)cc1
InChIKey: UCQZRLSOCWARHI-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.5, ALogP 6.85, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): C[C@H]1C[C@H](c2cc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KEZUWXKXXJLJQP-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 = 13.87 nM (pChEMBL 7.860000133514404)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)cc2)N2CCN=C2c2ccccc21
InChIKey: ODUACGSWQIDXJW-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.41, ALogP 4.93, HBA 2, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2F)CC1
InChIKey: DUFHNVVBRSIXJN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 449.53, ALogP 3.02, HBA 7, HBD 1, PSA 70.47, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NRYJUVLALBJESR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 510.04, ALogP 3.94, HBA 8, HBD 1, PSA 79.7, QED 0.35
Compound (SMILES): C[C@H](NP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UGGHNDGDVCUWQX-WDSKDSINSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 266.19, ALogP -0.87, HBA 3, HBD 4, PSA 127.17, QED 0.49
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS
InChIKey: BSHDUMDXSRLRBI-JOYOIKCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 313.4, ALogP 1.74, HBA 5, HBD 3, PSA 77.84, QED 0.74
Compound (SMILES): Oc1sc(Nc2ccccc2F)nc2c3ccccc3nc1-2
InChIKey: KKWIOMRCGKOWEV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 32 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki >= 88000 nM (pChEMBL 4.056000232696533)
Descriptors: MW 311.34, ALogP 4.38, HBA 5, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3csc(C)n3)c2)C2CCCCCC2)c(C)c1
InChIKey: RCQVXWILKCRFMY-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.68, ALogP 7.8, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3nnc(C)o3)cc2)C2CCCCCC2)c(C)c1
InChIKey: XKAJXDKODHPURQ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.6, ALogP 6.73, HBA 4, HBD 1, PSA 71.26, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cc(-c3ccccc3)on2)C2CCCCCC2)c(C)c1
InChIKey: CMFHMXLOLFMQBL-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.58, ALogP 7.02, HBA 3, HBD 1, PSA 58.37, QED 0.44
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(-c3cc4nccc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1
InChIKey: ULUUNYJTTJIXHY-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.63, ALogP 5.89, HBA 5, HBD 3, PSA 87.04, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)C)CC2)cc1
InChIKey: IEGOFALJZJPJJD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.44, ALogP 1.22, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C(O)C(CCc1ccccc1)N[C@H]1CCN2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: BQCCHANYSPTLJA-AQOJYXMDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 375.43, ALogP 0.73, HBA 5, HBD 3, PSA 110.18, QED 0.64
Compound (SMILES): COP(=O)(O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HIPGEDJGPPKXTE-JFXOEICMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.4, ALogP 1.83, HBA 5, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): CCCCN(CCC)C1CCc2n[nH]cc2C1
InChIKey: SMDLVEZTAYYBNM-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 235.37, ALogP 2.78, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)Oc1cccc2ccccc12
InChIKey: LACMJRJOFBTSIB-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.47, ALogP 6.37, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)Oc1ccccc1
InChIKey: PZQSSDBTSXNCPC-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 5.22, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: XNPOKGVGNAINFM-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.57, ALogP 7.47, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)C(S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-LXKBMQFRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: DTPBPOWGEIFZGM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.99, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: AUWOIDNULNLPBA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 438.93, ALogP 3.27, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: WUWBMHSDQYCLTI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.91, ALogP 2.88, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: RHSFODFYAUATPZ-SXLOBPIMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 420.58, ALogP 5.39, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): Cc1cc(C)c2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: SXULKULQYARJNC-HBMCJLEFSA-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 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: OCNYAGTUKGAQCN-TYPHKJRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(=O)C(C)C)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: KSGSACNIXHZDNP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 489.62, ALogP 3.53, HBA 8, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: WTGDNWTUNLFQFJ-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 345.22, ALogP 3.16, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccn(C)n3)c2)C2CCCCCC2)c(C)c1
InChIKey: HUVRQVBTQQQJEH-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.62, ALogP 6.77, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccn(C)n3)cc2)C2CCCCCC2)c(C)c1
InChIKey: AFQHIKKGSFMBMV-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.62, ALogP 6.77, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Oc1sc(Nc2cccc(F)c2)nc2c3ccccc3nc1-2
InChIKey: QMHUBGYATLRLPA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 16 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki >= 72000 nM (pChEMBL 4.14300012588501)
Descriptors: MW 311.34, ALogP 4.38, HBA 5, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3cn[nH]c3)c2)C2CCCCCC2)c(C)c1
InChIKey: CGSDKKKRBKLBFS-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.6, ALogP 6.76, HBA 2, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NC1(C(N)=O)CCCC1
InChIKey: SPQPFCUBGNFBBD-JBACZVJFSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.67, ALogP 0.38, HBA 7, HBD 6, PSA 194.74, QED 0.17
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(N)=O
InChIKey: KJFBXOHWDAFQAP-WDSOQIARSA-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 520.63, ALogP -0.16, HBA 7, HBD 6, PSA 194.74, QED 0.17
Compound (SMILES): CCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: AKVBPIBFLBXBAR-CPJSRVTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against C-C chemokine receptor type 5
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 531.67, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.48
Compound (SMILES): O=C(O)Cc1ccccc1
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 136.15, ALogP 1.31, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVNRVJGAZDHJNA-WHEVYROXSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 640.63, ALogP 2.24, HBA 9, HBD 6, PSA 216.69, QED 0.08
Compound (SMILES): CCCNC(=O)c1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2s1
InChIKey: ZBMVTZKSSKNBMX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): Clc1ccccc1C1=Cc2ccccc2C2=NCCN12
InChIKey: ZMIKNFPFDYACPD-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 280.76, ALogP 3.91, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N[C@]2(OC)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CO[C@@H]32)cc1
InChIKey: YPODPHDYCRZTBR-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 642.69, ALogP 2.87, HBA 12, HBD 1, PSA 147, QED 0.11
Compound (SMILES): CO[C@@]1(NC(=O)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VIKRLVPBOXVHOI-VEEOACQBSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 612.67, ALogP 2.86, HBA 11, HBD 1, PSA 137.77, QED 0.12
Compound (SMILES): COc1ccc(CC(=O)N[C@]2(OC)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CO[C@@H]32)cc1
InChIKey: RPPWRHYBDZCGQR-VTIYRKAUSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 656.72, ALogP 2.8, HBA 12, HBD 1, PSA 147, QED 0.1
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: DOYCKAHDSFTMRX-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 626.7, ALogP 2.79, HBA 11, HBD 1, PSA 137.77, QED 0.11
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1Br
InChIKey: JRIBBCYNNHGXIT-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 410.29, ALogP 3.77, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1C
InChIKey: SLBYWDJLJLBXGV-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: SRPARXJRVCCTLF-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 352.44, ALogP 1.7, HBA 7, HBD 1, PSA 65.88, QED 0.83
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): Cc1ccc(N(CC(=O)O)C(=O)C(C)N)cc1
InChIKey: ZXACSTLHQMJTKE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 236.27, ALogP 0.76, HBA 3, HBD 2, PSA 83.63, QED 0.81
Compound (SMILES): O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: MADRIHWFJGRSBP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FFBXHLNWWVCIAN-MRLBHPIUSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 410.47, ALogP -1.33, HBA 6, HBD 4, PSA 139.28, QED 0.43
Compound (SMILES): CCCCCCCC(O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIKey: MPKOIHGJNCULKC-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was evaluated for the inhibition of DNA topoisomerase-1 of calf thymus
Measurement: IC50 = 43930 nM (pChEMBL 4.360000133514404)
Descriptors: MW 346.42, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3nn[nH]n3)c2)C2CCCCCC2)c(C)c1
InChIKey: NLMAYZNEYXRZJP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 5.55, HBA 4, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: ZGDKVKUWTCGYOA-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.53, ALogP 4.85, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): Cc1cccc(C)c1OC(=O)NC(=O)Oc1c(C)cccc1C
InChIKey: RNEMMTVVROPKQJ-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 313.35, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: MWFBMGWABXFCCK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.42, ALogP 0.83, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C3CCCCCCC3)CC2)cc1
InChIKey: GJICTISPMDMSQH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.56, ALogP 2.92, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: GSIONEDHGBVMKD-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.76, ALogP 9.67, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): CCCC/N=C(\NC#N)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XRVFFMMEMRNIIT-QRXUQFRFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1352.57
Compound (SMILES): CCc1ccc(CC)c(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: OSBWUJAIYSBBKS-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.27, ALogP 3.67, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2)c1Br
InChIKey: SFQDXKJHXJMGNZ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.61, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(F)cc2)c1Br
InChIKey: VJXOLPMUQSVAKR-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.15, ALogP 2.69, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2F)c1C
InChIKey: RZRSCFPIKIODFH-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.29, ALogP 2.23, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: PHASTBJLWIZXKB-BJQOMGFOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.5, ALogP 2.13, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): C[C@H](CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: GDGPVPYTXHNOSO-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 279.36, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)C1CCC1S
InChIKey: MPJOJAKECQHSSG-WTIBDHCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 229.3, ALogP 0.77, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): CCCCC(C)(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: XRSVFRHFGKREBF-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.5, ALogP 6.13, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VTPJTXUQWSUODD-VTIYRKAUSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 670.7, ALogP 2.65, HBA 13, HBD 1, PSA 164.07, QED 0.11
Compound (SMILES): CO[C@@]1(NC(=O)c2ccccc2Cl)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: PRADHDUIJKLBAO-VEEOACQBSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 647.11, ALogP 3.51, HBA 11, HBD 1, PSA 137.77, QED 0.12
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: KDKQAXWXGRXWQJ-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 642.69, ALogP 2.87, HBA 12, HBD 1, PSA 147, QED 0.11
Compound (SMILES): COc1cccc(C(=O)N[C@]2(OC)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CO[C@@H]32)c1
InChIKey: GOUAHRMUKZHEPS-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 642.69, ALogP 2.87, HBA 12, HBD 1, PSA 147, QED 0.11
Compound (SMILES): C[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VCEONNJJOZVVIA-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 243.26, ALogP 0.56, HBA 3, HBD 2, PSA 94.91, QED 0.74
Compound (SMILES): C[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HZNHVGDPAISWIY-RQJHMYQMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 229.23, ALogP 0.17, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: GMRJGTBNERTZIB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.6, ALogP 3.06, HBA 7, HBD 2, PSA 105.17, QED 0.29
Compound (SMILES): CCCNC1CCc2n[nH]cc2C1
InChIKey: PYXYUOJSCYNCKM-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 179.27, ALogP 1.27, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)N(c1ccccc1)c1ccccc1
InChIKey: QQXDWDLUEXTLDE-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.52, ALogP 6.98, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): Cc1c[nH]c2ccc(Nc3ncnc4cc(-c5ccccc5)sc34)cc12
InChIKey: RDSINGBRTMDIHM-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 356.45, ALogP 5.89, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): Cc1cc2cc(Nc3ncnc4cc(-c5ccccc5)sc34)ccc2[nH]1
InChIKey: BHQDAUJABYYOCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.45, ALogP 5.89, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): Cn1ccc2cc(Nc3ncnc4cc(-c5ccccc5)sc34)ccc21
InChIKey: YADYTZSPBHCXQS-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 356.45, ALogP 5.59, HBA 5, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: NVCRIXCAAFFZDG-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.47, ALogP 2.91, HBA 5, HBD 1, PSA 40.1, QED 0.84
Compound (SMILES): CN(CCCCN1CCN(c2ncccn2)CC1)C1=Nc2ccccc2OC1
InChIKey: DPQJSJNBLNVACO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 380.5, ALogP 2.43, HBA 7, HBD 0, PSA 57.09, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCNC2=Nc3ccccc3OC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AEHHITPXKWKWPS-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.49, ALogP 2.92, HBA 6, HBD 1, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SCCc1ccccc1
InChIKey: SWIAXZBOVAZALW-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.53, ALogP 6.12, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SCc1ccco1
InChIKey: VEIHRXTXEVPULM-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.46, ALogP 5.67, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)C1CCCC1S
InChIKey: SOGKSVJBPXZDIL-MGURRDGZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 243.33, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): C[C@H](CS)C(=O)N1C(=O)CC[C@H]1C(=O)O
InChIKey: ORFGPZNJDHOWLV-RITPCOANSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 231.27, ALogP 0.15, HBA 4, HBD 2, PSA 74.68, QED 0.68
Compound (SMILES): CCCCCCC(O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIKey: WETCARBEPSPPAN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was evaluated for the inhibition of DNA topoisomerase-1 of calf thymus
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.4, ALogP 3.64, HBA 5, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): CCCCCC(O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIKey: NZUSSVKAKMNUQX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was evaluated for the inhibition of DNA topoisomerase-1 of calf thymus
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 318.37, ALogP 3.25, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): Nc1ncnc2cc(-c3ccccc3)sc12
InChIKey: WQVHTLKGGYMXIO-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 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: LVCOTAHRPAKKNR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 461.57, ALogP 2.89, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: YJOSMOCGEMCNLK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.51, ALogP 1.89, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)c(C)n(CCN3CCOCC3)c12
InChIKey: XWGGGOMMJKYRJR-AUZHMDRFSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.63, ALogP 4.24, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): CCCCCCCCCCCCC(C)(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CIGVFIBNYUPANL-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 474.73, ALogP 9.28, HBA 3, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1Br
InChIKey: KQMKDYCUOBXWQB-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.16, ALogP 2.45, HBA 6, HBD 1, PSA 115.34, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Br)c2)c1Br
InChIKey: PDGKPKFRBQINFM-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 396.06, ALogP 3.31, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]nnc5c4)c3s2)cc1
InChIKey: DMWLNBDXYXXOBU-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LEDQBNIMRCRVQS-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.7, ALogP 8.89, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): CCCCCCCCCCC(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CJYIDUKGXVNPAX-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.65, ALogP 8.11, HBA 3, HBD 2, PSA 67.43, QED 0.31
Compound (SMILES): CCCCCCCCCCCCOC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: QYPXDGTVYDVKSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.65, ALogP 8.11, HBA 3, HBD 2, PSA 67.43, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: NBDZRRNRSXXKMK-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.59, ALogP 7.5, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1
InChIKey: FAYUPQULOODNSS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 326.32, ALogP 2.78, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COC(=O)CC1(CC(=O)OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)OCOC1=O
InChIKey: GJKIEBUXJIWCNH-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 424.36, ALogP -0.94, HBA 11, HBD 1, PSA 152.22, QED 0.33
Compound (SMILES): CCCCC(O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIKey: HGVOHUFCTWSRPA-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was evaluated for the inhibition of DNA topoisomerase-1 of calf thymus
Measurement: IC50 = 83140 nM (pChEMBL 4.079999923706055)
Descriptors: MW 304.34, ALogP 2.86, HBA 5, HBD 1, PSA 72.83, QED 0.87
Compound (SMILES): c1ccc(CNc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIKey: BLFZNAYMDSJOEJ-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNc1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIKey: CTZLRHLEDIPBSH-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.43, ALogP 5.14, HBA 5, HBD 2, PSA 49.84, QED 0.54