lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(Cc2ccccc2)OCCN1Cc1ccccc1
InChIKey: WNYDUBIOYBARFF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Inhibitory activity against binding of [125I][MePhe7]-NKB SP to tachykinin NK-3 receptor in guinea pig cortical membranes.
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.36, ALogP 2.66, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(C)c2ccccc2)cs1
InChIKey: QRNATNCLXYEYEP-DGNGHVETSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 763.98, ALogP 3.43, HBA 8, HBD 7, PSA 205.72, QED 0.05
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cs1
InChIKey: YCCYUFYUCTYKFB-DTXPUJKBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 729.88, ALogP 2.1, HBA 8, HBD 7, PSA 205.72, QED 0.04
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)cs1
InChIKey: PVKALRONQRTGGJ-KCHLEUMXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 724.91, ALogP 1.03, HBA 9, HBD 8, PSA 231.74, QED 0.04
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)cs1
InChIKey: SEEWXHHYMYTVRZ-CHQNGUEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 749.96, ALogP 2.87, HBA 8, HBD 7, PSA 205.72, QED 0.05
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CSC
InChIKey: LZNGJYWYJLIOTM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.68, ALogP 6.5, HBA 5, HBD 2, PSA 68.18, QED 0.27
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1COC
InChIKey: JEPKUBIUGBOGBK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.61, ALogP 5.79, HBA 5, HBD 2, PSA 77.41, QED 0.31
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(CO)cc2)CCCC1
InChIKey: HOVBKQVTAZGTHJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.59, ALogP 6.06, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CO)c2)CCCC1
InChIKey: HRZHWTXSAHSFNW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.59, ALogP 6.06, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(C(=O)O)cc2)CCCC1
InChIKey: UYFNGGVKYQPLPC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.57, ALogP 6.27, HBA 2, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(C(=O)O)c2)CCCC1
InChIKey: VIZNMUQTEJNNSG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.57, ALogP 6.27, HBA 2, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Br)c2)cc1)C(=O)O
InChIKey: NEOOWKPSCAQYPI-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1C
InChIKey: PUZLNTXXVOFAIU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.69, ALogP 8.69, HBA 1, HBD 2, PSA 41.13, QED 0.23
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: DQQNXTPQVLYYCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.09772 nM (pChEMBL 10.010000228881836)
Descriptors: MW 404.92, ALogP 3.54, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CC=C(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: YRORIMQUZRKBBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.35, ALogP 4.14, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCOc1cc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc(C(C)=O)c1
InChIKey: ZMMWKLRFPABEDI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 615.77, ALogP 8.6, HBA 7, HBD 0, PSA 88.77, QED 0.05
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 15 to 40 mins in presence of NADPH
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(=O)OCC
InChIKey: GGAYERHLKKZIIW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.62, ALogP 5.82, HBA 6, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: DCAZDIKELOEDFX-HYEGPKIMSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 563.99, ALogP 1.44, HBA 8, HBD 3, PSA 147.56, QED 0.43
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: ILVYWWKJQYIDGT-HJNVTSSZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 497.55, ALogP 2.11, HBA 7, HBD 3, PSA 113.42, QED 0.5
Compound (SMILES): CNC(=O)Oc1cccc2ccccc12
InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.1, ALogP 1.55, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): NCCC(=O)O
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration required to inhibit [3H]strychnine binding to N-methyl-D-aspartate glutamate receptor 1 of rat spinal cord membranes.
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.48
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1c(C)cccc1C
InChIKey: HHTHVKGVKWQMDK-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.64, ALogP 8.28, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CF)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: FGAXIWYDBRCYHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 476.38, ALogP 4.56, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2ccccn2)CC1
InChIKey: UDPRXZLPQLNNTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.29, ALogP 4.12, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): Nc1nccc2ccc(Oc3ccc(C(F)(F)F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: FMMFHGVZUPFPTH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 578.57, ALogP 6.19, HBA 6, HBD 3, PSA 137.4, QED 0.22
Compound (SMILES): Nc1nccc2ccc(Oc3ccc(F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: IJWFYXNPCKRWPH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 528.57, ALogP 5.32, HBA 6, HBD 3, PSA 137.4, QED 0.27
Compound (SMILES): CCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(=O)CCCCC)c1
InChIKey: ZYKSWVVZCGMXJP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 643.83, ALogP 9.38, HBA 7, HBD 0, PSA 88.77, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)=O)c1
InChIKey: BGFOAOURJRRZPV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 615.77, ALogP 8.6, HBA 7, HBD 0, PSA 88.77, QED 0.05
Compound (SMILES): CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)([O-])Oc2ccccc2C[n+]2csc(C)c2)cc1C(C)(C)C
InChIKey: UHTXJUDQQHYRTM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 657.9, ALogP 10.21, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOc1cc(Br)cc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1OC
InChIKey: CJVOENMUBRMACA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 682.66, ALogP 9.17, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2ccccc2C[n+]2csc(C)c2)c1OC
InChIKey: JAQNIKDPCFQKSA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 603.76, ALogP 8.41, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCc1cccc(OCC(COP(=O)([O-])Oc2ccc(C[n+]3ccsc3)cc2)OC)c1
InChIKey: SYJKOZPKAJZMBA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 631.82, ALogP 8.29, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1210.45
Compound (SMILES): CC(=O)CC(=O)C(=O)O
InChIKey: UNRQTHVKJQUDDF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 130.1, ALogP -0.38, HBA 3, HBD 1, PSA 71.44, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(O)ccc3c2)n1
InChIKey: PRMJNNSKWYBDSB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 498.56, ALogP 4.61, HBA 6, HBD 3, PSA 127.31, QED 0.33
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YLMKDSYMYDJBSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 2.31, HBA 6, HBD 0, PSA 90.24, QED 0.29
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: WPISVZUBGKFQDE-PCEGQDSGSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.56, ALogP 2.28, HBA 6, HBD 3, PSA 113.42, QED 0.49
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1
InChIKey: SPYDGWRGOGYFJA-ORYMTKCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 792.98, ALogP 1.72, HBA 9, HBD 8, PSA 248.81, QED 0.04
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCCC(C)C
InChIKey: YAUKCBSMGWRVBQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.56, ALogP 5.5, HBA 4, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl
InChIKey: RKKPIWZNBPVWII-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.98, ALogP 5.9, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CO
InChIKey: JKTNFAZWLYKLCM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.56, ALogP 4.74, HBA 5, HBD 3, PSA 88.41, QED 0.38
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: QPDSUXFANDPCAL-RLGQAKIPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 711.93, ALogP 4.78, HBA 12, HBD 1, PSA 131.45, QED 0.35
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: WTZWLGHLVQEHQL-NKPWMUFTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 723.99, ALogP 6.59, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(N)C(C)C)c2nc(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cs2)cc1
InChIKey: GRQKAKHFHHZBMP-MRGJHFBGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 833.07, ALogP 2.36, HBA 10, HBD 8, PSA 272.03, QED 0.04
Compound (SMILES): CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Antagonist activity at human NTS1 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium elevation pretreated 30 mins before with SR-48692 by FLIPR assay
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GIMYYUSGVPGFHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 521, ALogP 4.98, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): O=C([O-])C1=C(c2cccs2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: YSTGLHDESDLUMV-LYKQAAFASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.43, ALogP 1.62, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CSC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: ROKICPVVWYLUQP-CTDZEZJMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 352.39, ALogP 0.72, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): O=C([O-])C1=C(I)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: WCMOVGVFWREFBN-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.2, ALogP 0.79, HBA 5, HBD 1, PSA 104.64, QED 0.42
Compound (SMILES): CCOCn1nnc(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: ZEZWDDMBCINWPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 298.32, ALogP 3.14, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): CC(C)c1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIKey: KBEYXMLRWVVRFI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.64, ALogP 7.69, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): Cc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c1
InChIKey: QSBXPJGVWQPMEZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.59, ALogP 6.88, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): COc1ccc2cc(-n3nc(C)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc2c1
InChIKey: JUAPVVCKDMHXRU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.59, ALogP 4.91, HBA 6, HBD 2, PSA 116.31, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: NMXMKHRTIDKBIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: OSRQWBNXNBEOSR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.49, ALogP 2.54, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PTONAIKVYGVBIS-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 367.85, ALogP 3.39, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCCC(C)C
InChIKey: JFFJPGREVWZSDU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.61, ALogP 6.06, HBA 4, HBD 2, PSA 68.18, QED 0.35
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c4ccccc4cc4ccccc34)O2)c(=O)[nH]c1=O
InChIKey: JPKQQBGKMGPCLH-BHDDXSALSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.5, ALogP 2.48, HBA 6, HBD 3, PSA 113.42, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: YDMKLNVDRGIRBS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.56, ALogP 6.57, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2C(F)(F)F)CCCC1
InChIKey: NKORAYXECOPIKO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.63, ALogP 7.65, HBA 2, HBD 2, PSA 44.37, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CC#N)c2)CCCC1
InChIKey: ONLCSSIFYPRBEL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.6, ALogP 6.63, HBA 2, HBD 2, PSA 64.92, QED 0.53
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-XJFGHQHYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.43, ALogP 2.03, HBA 5, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1OC
InChIKey: PMBLGMMRSLRPID-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 589.74, ALogP 8.1, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCC(C)(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HLCKGGWJJNCBKI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.67, ALogP 8.22, HBA 1, HBD 2, PSA 41.13, QED 0.32
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1OC
InChIKey: FASCIQFNIHFIFA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 575.71, ALogP 7.63, HBA 7, HBD 0, PSA 80.93, QED 0.08
Compound (SMILES): Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIKey: HROACHSLAKGFBN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.41, ALogP 5.98, HBA 5, HBD 3, PSA 61.87, QED 0.26
Compound (SMILES): O=C([O-])C1=C(Sc2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: GCDVDKGUTLWSLO-KDCMTAHRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.46, ALogP 2.15, HBA 6, HBD 1, PSA 104.64, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(CC)c3)c2)c1OC
InChIKey: DVZIWQYBPIIDDF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 617.79, ALogP 8.66, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)O
InChIKey: LKVAANCBUJLQIE-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 348.42, ALogP 2.32, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)C(=O)O
InChIKey: WJFKRCVNGHZYFA-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIKey: INVXSBCIDABVMG-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MZIZOOUSSMSGAV-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.44, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4N(C)c4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: YIZYYJUDHVJPME-BHDDXSALSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.53, ALogP 1.78, HBA 7, HBD 3, PSA 116.66, QED 0.52
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Oc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: BSPCELJBUAMHEE-IOMROCGXSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.49, ALogP 1.8, HBA 7, HBD 3, PSA 122.65, QED 0.53
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: GIAXCNRSAQWXSM-GPVCKEGOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.48, ALogP 2.77, HBA 7, HBD 3, PSA 122.65, QED 0.42
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: UOENOYYECINOMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.46, ALogP 2.15, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VOKYQDLXICROPY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl
InChIKey: RMWSUUITXXPXRD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455, ALogP 6.29, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1
InChIKey: SPYDGWRGOGYFJA-MBEDZMRZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 792.98, ALogP 1.72, HBA 9, HBD 8, PSA 248.81, QED 0.04
Compound (SMILES): CCCCCCCCCCC(C)(C)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SJZGSWALQDJXGS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 402.67, ALogP 8.36, HBA 1, HBD 2, PSA 41.13, QED 0.32
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O
InChIKey: ZIXVIPARKNLMIX-LZLYRXPVSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.44, ALogP 0.41, HBA 6, HBD 3, PSA 113.42, QED 0.66
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3F)O2)c(=O)[nH]c1=O
InChIKey: LHLGXBIUFYLITD-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.4, ALogP 0.25, HBA 6, HBD 3, PSA 113.42, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1
InChIKey: PKKNCEXEVUFFFI-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 421.63, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: PCQGOQYGBFLPRJ-QVYCWGGISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.56, ALogP 4.98, HBA 4, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: LMJHPADNCZPRCN-KSPGTVSPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.01, ALogP 5.93, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O
InChIKey: ZGWIOFHKEXLJPC-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 361.42, ALogP 2.55, HBA 4, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1C[S+]([O-])CCn1cnc(-c2ccccc2)c1C
InChIKey: PCJXKFDTXXEAIJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.65, ALogP 5.43, HBA 4, HBD 2, PSA 82.01, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCc1cccc(OCC(COP(=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1
InChIKey: LNHLDBMLADOKPB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 631.82, ALogP 8.29, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC
InChIKey: XHBYAZBOJPIKOX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 668.88, ALogP 8.26, HBA 8, HBD 1, PSA 110.03, QED 0.06
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C#N)n1
InChIKey: QNHKZDQLUUKJBH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.58, ALogP 4.77, HBA 6, HBD 2, PSA 130.87, QED 0.35
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DNDDBNQMBXMCHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 1.92, HBA 6, HBD 0, PSA 90.24, QED 0.3
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CN2
InChIKey: JSNFRYBHBVDHSG-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Competitive inhibition of human FolD dehydrogenase activity
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.43, ALogP -0.36, HBA 8, HBD 6, PSA 211.05, QED 0.31
Compound (SMILES): CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
InChIKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to mouse brain homogenate at 1 nM in the absence of sodium; ED50 = 7-10 nM
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 247.34, ALogP 2.33, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CCC
InChIKey: TUNMIQODECKRCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.64, ALogP 6.59, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
InChIKey: KQCWGLFEWJJSCA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.61, ALogP 6.2, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: HMLXINXDKPDSCN-QQGWBRQSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VPVUBBZSBOCTFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 1.92, HBA 6, HBD 0, PSA 90.24, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN(CCO)CCO)c2)CCCC1
InChIKey: SAKLOFOGXYWUIQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.71, ALogP 5.35, HBA 4, HBD 4, PSA 84.83, QED 0.32
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: NWIZLXLNFVCYGO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.46, ALogP 2.15, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BODQJJXRLLGDOE-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity was determined against prostanoid EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 427.46, ALogP 4.19, HBA 3, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: DAVBJPPTCGZHGQ-WIOPSUGQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 453.58, ALogP 5.21, HBA 4, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NSQRNVJINADEIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 579.66, ALogP 3.7, HBA 7, HBD 5, PSA 194.53, QED 0.15
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1CSCCn1cnc(-c2ccccc2)c1C
InChIKey: BNTZZWUMCLTOCE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.65, ALogP 6.41, HBA 4, HBD 2, PSA 58.95, QED 0.33