lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: XAMDGANBXINPSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nccs3)cc2)cc1OC
InChIKey: XGFGQWLLSGNLFP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 414.53, ALogP 3.4, HBA 7, HBD 2, PSA 72.84, QED 0.47
Compound (SMILES): COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(B2OC(C)(C)C(C)(C)O2)C(C)C)c1=O
InChIKey: VODKIRXSVLPHDU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 502.35
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
InChIKey: PBSSCVDXXYKDIR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.86, ALogP 3.98, HBA 3, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: YTBOCPITYZKISK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.76, ALogP 5.04, HBA 2, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: IVTBWOBXQQTKCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(Br)c3)[nH]c2n(C)c1=O
InChIKey: RBJSIIMFCNGKQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.16, ALogP 1.39, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(C)c1=O
InChIKey: AHWULPFNBGPTJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 305.73, ALogP 0.86, HBA 6, HBD 2, PSA 98.7, QED 0.65
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C)cnc32)CC1
InChIKey: IPEVIECOSRVVCZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.89, ALogP 4.59, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C)nc32)CC1
InChIKey: XIXNIIXUWWAPMD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.89, ALogP 4.59, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: OYDXYMNPRPFTKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 476.6, ALogP 1.6, HBA 8, HBD 2, PSA 122.09, QED 0.41
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2n(CC)c1=O
InChIKey: DBKFUHXRVQFACP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.53, ALogP 0.53, HBA 8, HBD 1, PSA 113.3, QED 0.61
Compound (SMILES): CCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: MWTLGNMPHNFVEX-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 601.74, ALogP 3.87, HBA 6, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC
InChIKey: PMSQBOXWSLBYFG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 476.37, ALogP 3.43, HBA 6, HBD 3, PSA 88.63, QED 0.37
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2OC)cc1OC
InChIKey: SCUMOKOIXRWFQB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 441.53, ALogP 2.98, HBA 7, HBD 3, PSA 97.86, QED 0.37
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC
InChIKey: ULEVZZLJFVSWGE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.4, ALogP 3.74, HBA 6, HBD 3, PSA 88.63, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIKey: RKTCQUKRUWVINW-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.68, ALogP 3.31, HBA 6, HBD 4, PSA 130.75, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: BFNZFBYPMNQUED-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 530.5, ALogP 3.93, HBA 7, HBD 2, PSA 119.39, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZLXZQYNQGPJTEK-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 645.8, ALogP 4.87, HBA 7, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: IXBVAWGNZNKMKO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 666.5, ALogP 5.97, HBA 7, HBD 2, PSA 119.39, QED 0.27
Compound (SMILES): CC(=O)N(C)CC#CCN1CCCC1
InChIKey: HWYHDWGGACRVEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS for NG108-15 neuroblastoma cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 194.28, ALogP 0.56, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): Cn1c(=O)c2nc(-c3ccncc3)[nH]c2n(C)c1=O
InChIKey: JYDGYFVFOFEYJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): Cn1c(=O)c2nc(-c3ccoc3)[nH]c2n(C)c1=O
InChIKey: FQBKGJMTVRRSIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 246.23, ALogP 0.22, HBA 6, HBD 1, PSA 85.82, QED 0.67
Compound (SMILES): CSC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: SOGUGRBIDQUFFK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.46, ALogP 3.22, HBA 7, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MQIPGYPHWSTWGE-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Tested for inhibitory activity against bovine pancreatic chymotrypsinogen
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): CC(=O)c1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1
InChIKey: DZOUZDARLWQOBO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 394.9, ALogP 4.48, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C(C)O)cnc32)CC1
InChIKey: FTRLGWYKFAFTDF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.92, ALogP 4.33, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2n(CC)c1=O
InChIKey: HRBCNAKVTJLGFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.49, ALogP 0.61, HBA 8, HBD 1, PSA 119.29, QED 0.63
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccc(C)cc3N)nc2n(C)c1=O
InChIKey: XYRREKQVSUGBAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.35, ALogP 1.17, HBA 6, HBD 2, PSA 98.7, QED 0.56
Compound (SMILES): COc1ccnc2c1CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1
InChIKey: INCOAMJITVISKS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.29, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFOUTECLIYSGOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 462.58, ALogP 1.21, HBA 8, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: DGDHHZWGWOAJTE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.47, ALogP 3.08, HBA 7, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(C)c1=O
InChIKey: PFYRHBKLMLLPGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1
InChIKey: VXLYNXXMTFPZRH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 444.32
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O
InChIKey: BBISNWCHHLHHHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C[S+]([O-])c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: PRXUMCUDESSVFA-GEYHJAEVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 628.8, ALogP 3.71, HBA 6, HBD 4, PSA 143.48, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: UQBRKLWTZVBOGD-XFCANUNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 611.81, ALogP 5.3, HBA 5, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O
InChIKey: LWSSSWFPFADCIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 327.39, ALogP 1.96, HBA 6, HBD 2, PSA 98.7, QED 0.7
Compound (SMILES): CCNc1cnc(-c2cccs2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: JPCPBCLMBUCKBM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.45, ALogP 2.68, HBA 7, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1cccc2ccccc12)NS(C)(=O)=O
InChIKey: NHPOVBOSIAASCU-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 647.86, ALogP 4.71, HBA 6, HBD 4, PSA 124.6, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NS(C)(=O)=O
InChIKey: DJJZZILHCJBKNQ-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 597.8, ALogP 3.56, HBA 6, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: IJXPYUZGNUBLOW-OWHBQTKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 647.86, ALogP 4.71, HBA 6, HBD 4, PSA 124.6, QED 0.16
Compound (SMILES): CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCCCCC)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: IUVJUTKIAUWSDH-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 813.02, ALogP 8.78, HBA 7, HBD 6, PSA 179.57, QED 0.05
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NS(C)(=O)=O
InChIKey: QIYCAHAECWJXLG-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 623.77, ALogP 2.9, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CSc1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: FGEJZONGXLJECE-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 612.8, ALogP 4.69, HBA 6, HBD 4, PSA 120.42, QED 0.17
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F
InChIKey: SDJJCNOHFIHVDP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.4, ALogP 3.29, HBA 7, HBD 2, PSA 119.39, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc2ccccc2n1)NS(C)(=O)=O
InChIKey: WZDMQPLNBIKFPH-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 648.85, ALogP 4.1, HBA 7, HBD 4, PSA 137.49, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NS(C)(=O)=O
InChIKey: MHLMKDJQHGBBGA-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 611.83, ALogP 3.7, HBA 6, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: KDCKXABKLLTWRC-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.75, ALogP 2.82, HBA 6, HBD 4, PSA 141.67, QED 0.25
Compound (SMILES): COc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1
InChIKey: GYNAMDMVOYKWLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.89, ALogP 4.29, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): COc1ccc2c(n1)C(=C1CCN(C(C)=O)CC1)c1ccc(Cl)cc1CC2
InChIKey: FVYIBPNHJQUMIF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.29, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: YDVYKMVYLILBHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.55, ALogP 0.82, HBA 8, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: NDYHIYRSABAECL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.53, ALogP 3.99, HBA 8, HBD 2, PSA 119.39, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: FOPJEVCXMWTXGE-XFCANUNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 643.81, ALogP 3.98, HBA 6, HBD 4, PSA 141.67, QED 0.18
Compound (SMILES): Cc1cncc(C)c1COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(B2OC(C)(C)C(C)(C)O2)C(C)C)c1=O
InChIKey: HMELXNLKNXNSNL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 607.49
Compound (SMILES): Cc1cc(O)cc(C)c1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: QDVLGXHRLYOKBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.32, ALogP 0.95, HBA 6, HBD 2, PSA 92.91, QED 0.7
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(N)c3)[nH]c2n(C)c1=O
InChIKey: YHFUPFABICLMEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: DDFRKODWAPYUPJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 548.49, ALogP 4.07, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): O=P1(N(CCCl)CCCl)NCCCO1
InChIKey: CMSMOCZEIVJLDB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC=C)c1=O
InChIKey: YRXOCWJMKSJNHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.41, ALogP 1.17, HBA 7, HBD 2, PSA 127.05, QED 0.48
Compound (SMILES): CN(C)c1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: YMOIOTUUSGSOPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.33, ALogP 0.69, HBA 6, HBD 1, PSA 75.92, QED 0.76
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(F)c3)[nH]c2n(C)c1=O
InChIKey: TYCRWZPELGTUTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 274.25, ALogP 0.77, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1
InChIKey: PIJMHCCGPUSELZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity against TNF-alpha production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.19, ALogP 0.64, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(O)ccnc32)CC1
InChIKey: ZBNMMPMSNVYHTD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 3.98, HBA 3, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): CCCCOc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: NKNUGZAHWZLLNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.37, ALogP 1.81, HBA 6, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1ccccc1
InChIKey: YISFTOPXJMPBQM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.53, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: ASEDQXVCNPLEIO-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory concentration against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIKey: JWSWTHSJMGVOKE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.48, ALogP 1.14, HBA 8, HBD 3, PSA 153.25, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: ZUJGXFRFKXBIRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.35, ALogP 1.75, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccc(F)cc1)NS(C)(=O)=O
InChIKey: FMYRCIGLIZSSOW-XKYRDILXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 631.79, ALogP 2.71, HBA 6, HBD 4, PSA 147.66, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccccn1)NS(C)(=O)=O
InChIKey: BZQHWLFECDDYIH-BXMQAHIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 614.79, ALogP 1.97, HBA 7, HBD 4, PSA 160.55, QED 0.21
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cc(F)cc(F)c2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIKey: DVNRYIBEOOQVDY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.35, ALogP 2.04, HBA 6, HBD 2, PSA 107.08, QED 0.68
Compound (SMILES): CCCN1CCN(CCC)C2(COc3cccc(OC)c3C2)C1
InChIKey: VRMULSJRQNKWMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.46, ALogP 2.81, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC
InChIKey: XGYHUUYQWKNKNK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 425.53, ALogP 3.28, HBA 6, HBD 3, PSA 88.63, QED 0.41
Compound (SMILES): CCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: PMYXKCLOPWTADB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 652.81, ALogP 8.65, HBA 6, HBD 2, PSA 88.71, QED 0.08
Compound (SMILES): CCCCCCCN(CCOCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: WRQCBEIMRWBEKN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.76, ALogP 8.64, HBA 4, HBD 2, PSA 70.25, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C
InChIKey: RBNUPZVGPLMSEX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.92, ALogP 8.53, HBA 5, HBD 2, PSA 67.5, QED 0.11
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIKey: DPYJTPAAIUDNEV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 580.84, ALogP 8.41, HBA 5, HBD 2, PSA 79.48, QED 0.12
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(C)c1=O
InChIKey: VQMYLWUQXXVMKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 335.16, ALogP 1.39, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(CC)c1=O
InChIKey: SUYRWQVHIHGHRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.21, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cc(F)cc(F)c2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZMKDBOKBIWRXRG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.48, ALogP 4.21, HBA 7, HBD 2, PSA 119.39, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ODLRISNJPYHISY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 575.5, ALogP 3.84, HBA 9, HBD 2, PSA 162.53, QED 0.27
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(Cc2nc(-c3cccs3)c[nH]2)cc1
InChIKey: HOONAWNHGCCXLZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.53, ALogP 3.86, HBA 5, HBD 3, PSA 70.17, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)CC1COc2cccc(OC)c2C1
InChIKey: PXTNZNWAFOHMBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.63, ALogP 4.45, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1cccc2ccccc12)NS(C)(=O)=O
InChIKey: SZMMNWFCIRPMAP-GEYHJAEVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 663.86, ALogP 3.72, HBA 6, HBD 4, PSA 147.66, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccccc1)NS(C)(=O)=O
InChIKey: VMWKIDHYEPOBNA-PJQBQXFESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 613.8, ALogP 2.57, HBA 6, HBD 4, PSA 147.66, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: UAYRWLHEPYFSRG-PAVQQWLGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 663.86, ALogP 3.72, HBA 6, HBD 4, PSA 147.66, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: FHTWBDGPAKXUKP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 641.53, ALogP 4.43, HBA 8, HBD 3, PSA 148.49, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1
InChIKey: IKSBXYJLBFHCCJ-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 659.83, ALogP 2.25, HBA 8, HBD 4, PSA 167.97, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(C)(=O)=O
InChIKey: FGQNCFQKCUNIIC-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 697.8, ALogP 3.26, HBA 7, HBD 4, PSA 158.74, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O
InChIKey: QJOSYOAQUBMZHK-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 647.79, ALogP 2.38, HBA 7, HBD 4, PSA 158.74, QED 0.21
Compound (SMILES): COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C
InChIKey: MUOQAUZJXIUBNA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 455.56, ALogP 3.12, HBA 7, HBD 3, PSA 97.86, QED 0.34
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC
InChIKey: GICKOTBCFRDBNG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 504.43, ALogP 3.55, HBA 6, HBD 3, PSA 88.63, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1
InChIKey: SLFPOHVGHQHLGG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.36
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3ncco3)cc2)cc1OC
InChIKey: FQYFINCLEJASOP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.46, ALogP 2.93, HBA 7, HBD 2, PSA 85.98, QED 0.48
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC
InChIKey: FVFVOIAVOYZLTQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.63, ALogP 4.7, HBA 7, HBD 3, PSA 88.63, QED 0.25
Compound (SMILES): CCCN1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC12COc1cccc(OC)c1C2
InChIKey: OKHZLUNVXJPWKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.68, ALogP 3.89, HBA 6, HBD 0, PSA 62.32, QED 0.4
Compound (SMILES): CC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: AAQMXARWZZCRRO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.49, ALogP 3.39, HBA 7, HBD 2, PSA 119.39, QED 0.55
Compound (SMILES): Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: HGYTWPINTWNYHN-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 854.97, ALogP 6.49, HBA 9, HBD 8, PSA 231.61, QED 0.06
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccc(OCc4ccccc4)cc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: JRBCRNGAKHIIBU-ZBHPTHKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1037.19
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: RKEOGPZBMFDACN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 726.78, ALogP 11.83, HBA 3, HBD 2, PSA 61.02, QED 0.07
Compound (SMILES): CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1Oc1ccccc1-2)C(=O)Nc1ccc(F)cc1F
InChIKey: FOYPYCACQUAMBH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 604.77, ALogP 9.89, HBA 4, HBD 2, PSA 70.25, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: LUDKRAGVPBOQGC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.71, ALogP 8.97, HBA 5, HBD 2, PSA 87.3, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: GBQPRLAUUSZJCR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.88, ALogP 10.55, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2ncc[nH]2)cc1
InChIKey: XJBQTMUIVGJIHL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIKey: QFDHABIXDNYFTN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.8, ALogP 7.16, HBA 4, HBD 2, PSA 64.26, QED 0.15
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIKey: NEIDWSCQVXGHGF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.4, ALogP 1.83, HBA 7, HBD 2, PSA 107.08, QED 0.77
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)C(F)(F)F
InChIKey: YFKGOHSTGWLLKN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 414.36, ALogP 1.9, HBA 6, HBD 2, PSA 107.08, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(NC=O)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZMIQNEVLGYPSPU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.53, ALogP 3.5, HBA 8, HBD 3, PSA 148.49, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1
InChIKey: RZMLTZOLNVZUSC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.76, ALogP 7.15, HBA 5, HBD 2, PSA 73.49, QED 0.13
Compound (SMILES): CCN(CC)CCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: IRFJULASFVCCLG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.77, ALogP 8.16, HBA 4, HBD 2, PSA 64.26, QED 0.11