lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=S)N(O)C(C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: TXKWHLUEDIEYKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-Lipoxygenase (ARBL) in calcium-stimulated rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.95, ALogP 4.56, HBA 5, HBD 2, PSA 66.73, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2csc(C)c2C)c1)OC
InChIKey: FZSSGWOJRFTTNN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 611.83, ALogP 8.08, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): C/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: BHXVXFKQYAHZKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Clc1ccc(Cc2noc(CCCc3c[nH]cn3)n2)cc1
InChIKey: ZCKNMEWUKBCIAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.77, ALogP 3.21, HBA 4, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): c1ccc(CCCCc2c[nH]cn2)cc1
InChIKey: BQTXNCXSCSNHGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 200.28, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2ccc(NC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIKey: KFUBNHPBQQBRLT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 664.58, ALogP 3.74, HBA 14, HBD 2, PSA 216, QED 0.23
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(O)cc2)c1)c1ccc(O)cc1
InChIKey: VNDPUNQKCVNGMI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 3.6, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(C(C)N(O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XPGBXVMSCIHXTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-Lipoxygenase (ARBL) in calcium-stimulated rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.86, ALogP 4.6, HBA 5, HBD 1, PSA 71.77, QED 0.51
Compound (SMILES): NCC1CCCc2ccccc21
InChIKey: FSEUPTSLGGJFNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 161.25, ALogP 2.07, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1
InChIKey: SGDFANYHFWCXKR-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.62, ALogP 4.4, HBA 6, HBD 4, PSA 151.6, QED 0.2
Compound (SMILES): CNc1ccc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1
InChIKey: NAXYVUMUHCNTFD-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.6, ALogP 4.37, HBA 6, HBD 5, PSA 160.39, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[N+]3=CN=C4C=CC=CC43)c2)c1OC
InChIKey: NNKANYOPLWDVOX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 622.74, ALogP 8.19, HBA 7, HBD 0, PSA 92.42, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccccc3)c2)c1OC
InChIKey: JCBLPKPCXPDMCN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 583.71, ALogP 8.04, HBA 6, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccccc2)c1)OC
InChIKey: ZKJSEWGDZSGMDT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 577.74, ALogP 7.4, HBA 6, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccsc2CC(C)C)c1)OC
InChIKey: DUACSIGPCWQIDZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 639.88, ALogP 8.66, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCc1ccc(O)cc1
InChIKey: NEAXLFOXMIBFAY-ANHUGMMASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 573.73, ALogP 5.08, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VVHBILFZMWHTKX-PAMMARIWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 531.65, ALogP 4.26, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): Cc1ccccc1C
InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(N)=O
InChIKey: SAUWLAWCAKJKAX-CYFREDJKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(N)=O
InChIKey: SAUWLAWCAKJKAX-DVECYGJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: QKTHACHRCZOTPA-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.35, ALogP 2.42, HBA 8, HBD 8, PSA 179.58, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(C#N)c3)n2)s1
InChIKey: JFMGVNVAZVRZMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.38, ALogP 3.83, HBA 6, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 410.31, ALogP 3.79, HBA 7, HBD 1, PSA 73.57, QED 0.64
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn12
InChIKey: NNCHXPYMKIQECH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor 1 (hCRF1) receptors.
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 398.51, ALogP 3.89, HBA 7, HBD 0, PSA 61.12, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)c1
InChIKey: YANKJVRZOWGVFL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.41, ALogP 3.84, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CCC(CC)n1nnc2c(N3CCc4cc(Cl)cc(Cl)c43)nc(C)cc21
InChIKey: BEGBSSPFQACGIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor 1 (hCRF1) receptors.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.32, ALogP 5.5, HBA 5, HBD 0, PSA 46.84, QED 0.59
Compound (SMILES): NCCc1ccccc1Cc1ccccc1
InChIKey: QWSUTGZKTVZPRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 211.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: JJDRRZFRTKZLFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.37, ALogP 3.67, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1
InChIKey: MEZFDQUDLQCVNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.37, ALogP 4.98, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)s1
InChIKey: OBQRUVGOWSHCPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 4.98, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3C(F)(F)F)n2)s1
InChIKey: IMTFOOWOQIKQFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 4.98, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Clc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 250.34, ALogP 4.95, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: LNROMWNRSHQHCU-QJCLFNHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity in rat brain membrane preparations by the displacement of [3H]- DAGO
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 946.21, ALogP 0.05, HBA 13, HBD 11, PSA 327.26, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CIJBLVOZDMZNJK-YDSCLTKRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 517.63, ALogP 5.48, HBA 4, HBD 3, PSA 105.27, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: HKJZTQIOEKZFJH-LOYHVIPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.71, ALogP 5.2, HBA 5, HBD 4, PSA 131.29, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: PHNXIHQYAMOXBF-VLPBJGJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.328 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3893.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: WFIYQXWIZWZNSR-SFSBMMPMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 3879.4
Compound (SMILES): Clc1cc(Cl)c(Cl)c(Cl)c1
InChIKey: QZYNWJQFTJXIRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.89, ALogP 4.3, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): Clc1cc(Cl)cc(Cl)c1
InChIKey: XKEFYDZQGKAQCN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 181.45, ALogP 3.65, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Clc1ccc(Cl)c(Cl)c1
InChIKey: PBKONEOXTCPAFI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 181.45, ALogP 3.65, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(N)c3)n2)s1
InChIKey: WASIAIVBEHTSIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)s1
InChIKey: XSCMYZSBESWDML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.37, ALogP 3.87, HBA 7, HBD 1, PSA 93.84, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-NQVJXQQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)Nc1c(C)cccc1C
InChIKey: YNZYDQRYQZCRBG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.68, ALogP 9.11, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(-c2ccccc2)c1
InChIKey: UDNLVELDHCRIKT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.83, ALogP 10.07, HBA 6, HBD 0, PSA 71.7, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3nccc4ccccc34)c2)c1OC
InChIKey: WKDRNALSFASKHG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 633.77, ALogP 10.47, HBA 6, HBD 1, PSA 87.11, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3cccc4ccccc43)c2)c1OC
InChIKey: YTKRNIZIAMSMKZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 633.77, ALogP 9.19, HBA 6, HBD 0, PSA 80.93, QED 0.05
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(O)cc2)cc1)c1ccc(O)cc1
InChIKey: GNWILHBENZVGKQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 3.6, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccccc2/C=C/c2ccncc2)cc1
InChIKey: YNBJCGRXGFHMDL-VOTSOKGWSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration inhibiting tubulin polymerization
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.43, ALogP 4.03, HBA 5, HBD 0, PSA 65.49, QED 0.62
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: QWSOWYLXLVTODQ-WAIKUNEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.53, ALogP 3.49, HBA 5, HBD 4, PSA 142.57, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1c(C)cccc1C
InChIKey: ZNKYSUVGQNIQFD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.65, ALogP 8.94, HBA 1, HBD 0, PSA 9.23, QED 0.23
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(CC)cccc1C(C)C
InChIKey: RGXOHXUNWSKBOG-YPKPFQOOSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.76, ALogP 9.53, HBA 1, HBD 2, PSA 41.13, QED 0.16
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(O)cc1
InChIKey: DOOZWJRFBZWXEK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 3.25, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc(O)c(O)c(O)c1
InChIKey: WHTLHKPXPPUCSN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.31, ALogP 2.67, HBA 6, HBD 4, PSA 102.68, QED 0.54
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KHKDEFVNVUMQQM-UZUQRXQVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.52, ALogP 3.79, HBA 4, HBD 3, PSA 105.27, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1
InChIKey: PDRZOLRKTPJCNY-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: NUBHDZKYWTVIHP-WFMPWKQPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition constant against Escherichia coli cyclopropane fatty acid synthase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 416.42, ALogP -2.76, HBA 12, HBD 5, PSA 216.77, QED 0.31
Compound (SMILES): CCCCCCCCCCCCOc1ccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c2ccccc12
InChIKey: MUMHNTBBBBMJHU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 669.82, ALogP 8.49, HBA 8, HBD 0, PSA 90.16, QED 0.04
Compound (SMILES): N/C(=N\CCC[C@H](N)CNc1cccc(N)c1)N[N+](=O)[O-]
InChIKey: COKZTIVDBVHOCZ-JTQLQIEISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.35, ALogP -0.12, HBA 6, HBD 5, PSA 157.62, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccncc2)cc1
InChIKey: SBEJCNCZOSQVCD-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration inhibiting tubulin polymerization
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.41, ALogP 3.11, HBA 6, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](NC(=O)c1ccc(-c2cccc(CN)c2)cc1)C(C)C
InChIKey: ZYSXZDUQQWKJAK-CLJLJLNGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.62, ALogP 3.88, HBA 5, HBD 4, PSA 131.29, QED 0.2
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: DEIGLICSSNUYPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.37, ALogP 3.87, HBA 7, HBD 1, PSA 93.84, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(F)c3)n2)s1
InChIKey: WTBNAFYSFOUZGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 4.1, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): N=C(NCCC[C@H](N)CNc1ccccc1CCN)N[N+](=O)[O-]
InChIKey: GVFOIXTVPJBFRA-LBPRGKRZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.4, ALogP 0.01, HBA 6, HBD 6, PSA 155.12, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Oc1c(C)cccc1C
InChIKey: FTBAOFMGXINKQT-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.68, ALogP 8.65, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(O)c(O)c1
InChIKey: GNKKDFRNLWHCEP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.31, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: HLVGXGQCLASQJU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.23, ALogP 2.06, HBA 4, HBD 4, PSA 89.79, QED 0.61
Compound (SMILES): COC(=O)[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Cc1cccc(C(=N)N)c1
InChIKey: KSIJTKXNOBKZFG-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.49, ALogP 3.4, HBA 4, HBD 3, PSA 105.27, QED 0.3
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(=O)O)cc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: KWPUGQUTZXLRNF-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 530.56, ALogP 4.03, HBA 6, HBD 5, PSA 185.66, QED 0.17
Compound (SMILES): COC(=O)c1ccc(Oc2cccc(C(=N)N)c2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: WDWINFCNLACNAP-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 544.59, ALogP 4.12, HBA 7, HBD 4, PSA 174.66, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cccc(C(=N)N)c2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NRTNLSLCHHNPNM-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 564.65, ALogP 3.73, HBA 7, HBD 4, PSA 182.5, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1
InChIKey: BDMQKAMNSQGYIN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 587.76, ALogP 8.87, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: WQZMRUPHVRUADR-KDJJRLJOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1116.38
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N(C)c3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: ADMUFKDXOCHFHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.4, ALogP 3.89, HBA 7, HBD 0, PSA 85.05, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: LZVYYWCYKXAVES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.82, ALogP 4.61, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)cc1
InChIKey: LTULGMVAJZKKPE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 587.76, ALogP 8.87, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): COc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
InChIKey: GEIDJIHUDFKLLH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 3.83, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1
InChIKey: ZDKALETWIJKRDC-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.61, ALogP 4.29, HBA 6, HBD 5, PSA 177.46, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JFZUBUPLMKFLQR-LOYHVIPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.65, ALogP 5.4, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2ccccc2C[n+]2ccsc2)c1
InChIKey: JVLGIKOMHUSXJM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 587.76, ALogP 8.87, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O
InChIKey: ZTZNKBVGHRNWCH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.34, ALogP 3.46, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c(C(C)(C)C)c1
InChIKey: RTGAUCZMGDABKF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 643.87, ALogP 9.9, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): COC(=O)c1ccccc1Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: DUTJDVQBEZYMLH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.39, ALogP 3.61, HBA 5, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: RTDKVRGMJUYJST-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.37, ALogP 3.52, HBA 4, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC(C)C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: RFHXKRXZCSWUOX-KAYWLYCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.64, ALogP 4.27, HBA 5, HBD 4, PSA 131.29, QED 0.18
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ABFNTRQPWNXUHA-UBKPHHHOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1123.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GWRBKPRAYCIQIZ-IDYIDUIGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1145.42
Compound (SMILES): CN(C)C(=O)CCCCCCCCNC(=O)[C@@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZAVVKFAGSUSJJR-WHMAPKLYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 608.82, ALogP 5.18, HBA 5, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCN(CC)c1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: ZXRDUXWLWTXVEO-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 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 464.99, ALogP 4.76, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1
InChIKey: AUYJSBJHTMWMOW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 531.66, ALogP 7.31, HBA 6, HBD 0, PSA 71.7, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1
InChIKey: NKXMQZOQRKUODW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 661.84, ALogP 8.43, HBA 8, HBD 0, PSA 90.16, QED 0.05
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1
InChIKey: PPRKJTGUSBQTMQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 633.79, ALogP 7.65, HBA 8, HBD 0, PSA 90.16, QED 0.06
Compound (SMILES): CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: JMSHBDSUSOGKTP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 513.7, ALogP 7.71, HBA 5, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): CCCCCCCCCCOCCOCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC
InChIKey: FAKOMTPQVSFQKE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 601.74, ALogP 5.46, HBA 9, HBD 0, PSA 99.39, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LIXKGLXIEVBTDO-YPKPFQOOSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.79, ALogP 10.09, HBA 1, HBD 2, PSA 41.13, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1
InChIKey: APKUXWDMTISSKI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.71, ALogP 8.09, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: BTYQUNPPWBYULB-KTKRTIGZSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.96, ALogP 9.81, HBA 1, HBD 2, PSA 41.13, QED 0.17
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-MZNJEOGPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCC(CCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)O)C(=O)O
InChIKey: VQHKJIKTVWFNSO-WQHATGCUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 3708.24
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(-c2cccc(CN)c2)cc1)[C@@H](Cc1cccc(C(=N)N)c1)C(=O)OC
InChIKey: HRFYZCXIKRLPMS-JWQCQUIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 472.59, ALogP 3.64, HBA 5, HBD 4, PSA 131.29, QED 0.2
Compound (SMILES): CNC(=O)CCCCCCCCNC(=O)[C@@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LECIIRWUMBVDIG-IPZQJPLYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 594.8, ALogP 4.83, HBA 5, HBD 4, PSA 125.63, QED 0.2
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: CAVUPJAIIXVCRJ-HXWGMKPQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1102.35
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C
InChIKey: PJUIHPOKHRKRJO-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 436.93, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cnco3)n2)CC1
InChIKey: IWSQYCLFGIYRMU-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 = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 463.34, ALogP 4.78, HBA 5, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): N=C(N)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: WWLITDFYKJYGEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor X
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.55, ALogP 4.24, HBA 7, HBD 4, PSA 191.5, QED 0.11
Compound (SMILES): O=c1c2ccccc2sn1CCO
InChIKey: BKCDKWJRHGJSRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 195.24, ALogP 1.06, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HTJJGILTAOBSDK-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 472.8, ALogP 10.32, HBA 1, HBD 2, PSA 41.13, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIKey: WHSRLYACXPUTLX-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.11, ALogP 9.03, HBA 1, HBD 2, PSA 41.13, QED 0.22