lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: VBPPNJCVXGAZDD-UXHICEINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 526.62, ALogP 2.51, HBA 7, HBD 2, PSA 138.68, QED 0.46
Compound (SMILES): C=C(c1ccc(C#N)cc1)n1ccnc1
InChIKey: FUFISTOVGRWOOB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 195.22, ALogP 2.27, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIKey: NRXVWQIGPASRKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 284.32, ALogP 3.26, HBA 4, HBD 0, PSA 65.4, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIKey: GXENQLUSOCKXDN-JZGSEIKYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against Human cathepsin L
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21
InChIKey: KCRIBTBBBIPKHG-LNRXMEIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 534.41, ALogP 6.22, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): Cc1ccc(C)cc1
InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC
InChIKey: YILRBOLKDDWRKU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.47, ALogP 4.79, HBA 7, HBD 1, PSA 74.09, QED 0.43
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1Br
InChIKey: GPDOLUZILWKMFS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 0.03236 nM (pChEMBL 10.489999771118164)
Descriptors: MW 411.26, ALogP 2.25, HBA 7, HBD 3, PSA 133.58, QED 0.56
Compound (SMILES): N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-AWEZNQCLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 1hr by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNC(C)(C)CO
InChIKey: CAMLEILJOJETEX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 297.35, ALogP 0.57, HBA 6, HBD 3, PSA 88.02, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIKey: ZTQVOOKUWQUFRM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 295.38, ALogP 1.99, HBA 5, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-SGIRGMQISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): C=COC(=O)c1ccccc1OCC(O)CNC(C)C
InChIKey: PTJQBYWNMXUNNH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.34, ALogP 1.72, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): CCOC(=O)CCNCC(O)COC1=CC=CCC1(C)C
InChIKey: JDFMDEOUBLIZKV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 1.78, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: OBMNCAYDFVMEHU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 385.42, ALogP 1.97, HBA 9, HBD 2, PSA 121.89, QED 0.68
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)cc1Cl)CC3
InChIKey: GUXRAMSKYHJDIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)c(Cl)c1)CC3
InChIKey: HWGBPJKQIYQYPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: KYSMGSMYRFISBI-FCHUYYIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 512.63, ALogP 2.62, HBA 5, HBD 5, PSA 140.39, QED 0.24
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5[nH]cc(CCN)c5c4)cc23)CC1
InChIKey: CCEYDGKRXQRJOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D receptor using [3H]-5-CT as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.58, ALogP 4.03, HBA 5, HBD 2, PSA 66.75, QED 0.4
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2cc1OC
InChIKey: GMNDFEFAGSWDBJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.44, ALogP 5.53, HBA 5, HBD 1, PSA 67.17, QED 0.49
Compound (SMILES): c1ccc(COCCCOc2ncc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1
InChIKey: BIGIMPXZPSYVCM-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 483.61, ALogP 5.28, HBA 6, HBD 1, PSA 65.5, QED 0.29
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1
InChIKey: YMANGYDCCDCVQG-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.62, ALogP 5.88, HBA 5, HBD 1, PSA 52.61, QED 0.27
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccccc21
InChIKey: BDGPBYUEDIIAAK-GEEKYZPCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.32, ALogP 2.51, HBA 3, HBD 2, PSA 91.67, QED 0.89
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-PWPYQVNISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- NDP-MSH as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1646.87
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1
InChIKey: UBZBOEWMQPWUKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory effect on Prostaglandin G/H synthase 2 activity was evaluated in human whole blood as LPS-induced PGE-2 generation
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.85, ALogP 3.53, HBA 5, HBD 0, PSA 65.37, QED 0.65
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)Nc4ccc(NC(=O)COc5ccc6[nH]cc(CCN)c6c5)cc4)cc23)CC1
InChIKey: CGHABSNFJJPLNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D receptor using [3H]-5-CT as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 606.73, ALogP 4.61, HBA 7, HBD 4, PSA 124.95, QED 0.17
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(C(=O)COc5ccc6cccc(N7CCN(C)CC7)c6c5)CC4)cc23)CC1
InChIKey: VTQFKNOCGMLKLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D receptor using [3H]-5-CT as radioligand
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 650.82, ALogP 3.63, HBA 8, HBD 0, PSA 72.04, QED 0.29
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCC(OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: FCFXPOHWDJLGDB-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 598.51, ALogP 2.65, HBA 13, HBD 1, PSA 195.1, QED 0.21
Compound (SMILES): CN(C)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1
InChIKey: OCSKDLSKHJPMJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 3.98, HBA 6, HBD 1, PSA 74.07, QED 0.69
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3cccnc3c2)cc1
InChIKey: OTVOEZNYPLBKLK-PPTMTGTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.65, ALogP 5.89, HBA 6, HBD 1, PSA 61.84, QED 0.24
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-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 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): Nc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1
InChIKey: LDJJOBOSGIJBCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 260.3, ALogP 0.22, HBA 6, HBD 4, PSA 118.28, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: MSLIBSZZLAWHQM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 393.24, ALogP 4.74, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: GPLSEURFJLQXHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 1027.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 378.79, ALogP 4.6, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4c(c3)NCCC4)cc2)cc1
InChIKey: GWJQLUAVZSLETP-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 486.66, ALogP 5.69, HBA 5, HBD 2, PSA 51.75, QED 0.34
Compound (SMILES): Nc1ncc(Cc2cccc(I)c2)c(N)n1
InChIKey: LANUFFUDCPUKAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 326.14, ALogP 1.84, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: PBDJWRUCRSLDEM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.26, ALogP 4.57, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: ABDIOQXDBJMGHB-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 450.34, ALogP 4.67, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccc(CCC(=O)OC)cc1
InChIKey: KECFTHUMGLODBS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 1.07, HBA 7, HBD 2, PSA 94.09, QED 0.43
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIKey: XSZPFAQPQNXBLL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.5, ALogP 2.38, HBA 7, HBD 2, PSA 86.25, QED 0.38
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNCCCc2ccccc2)cc1
InChIKey: JUDBSYZJQOLZKA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.48, ALogP 2.75, HBA 5, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
InChIKey: UXRWZYYMQOXLII-PPTMTGTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 516.68, ALogP 5.7, HBA 6, HBD 2, PSA 60.98, QED 0.3
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1c(Cl)cccc1Cl)CC3
InChIKey: NASYGORLJXOZGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1
InChIKey: HSFPYVULWOKBHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.4, ALogP 1.96, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: HPIMRCZSRFWHDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.24, ALogP 3.97, HBA 5, HBD 2, PSA 90.7, QED 0.64
Compound (SMILES): CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VGKJNJDNQCLECA-MZKRTTBSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.51, ALogP 2.14, HBA 5, HBD 3, PSA 105.76, QED 0.49
Compound (SMILES): O=C(Cn1cnc(C(F)(F)F)cc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: MRFLEWSXUYUSFQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 609.56, ALogP 4.09, HBA 8, HBD 1, PSA 126.98, QED 0.35
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: VAGUZCYSBGOWIA-RQLPUAOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to cloned human Opioid receptor kappa 1 transfected into hamster ovary cells using [3H]U-69593 as a radioligand.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 2, PSA 62.16, QED 0.72
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: BELNGJAALXEXDR-JPTYMVJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to cloned human Opioid receptor kappa 1 transfected into hamster ovary cells using [3H]U-69593 as a radioligand.
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.55, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4cccnc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: KFOLNPBBIZYUEJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.61, ALogP 4.95, HBA 8, HBD 1, PSA 92.53, QED 0.3
Compound (SMILES): CCOC(=O)C(C)(C)NCC(O)COc1ccccc1C(=O)OC
InChIKey: RIUWFNRBLOATHM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.39, ALogP 1.14, HBA 7, HBD 2, PSA 94.09, QED 0.65
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1C(=O)OC
InChIKey: PFPVTLDKMFUMEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.36, ALogP 0.76, HBA 7, HBD 2, PSA 94.09, QED 0.48
Compound (SMILES): O=C1CCC(c2ccc(-n3cnc4c3CCCC4)cc2)=NN1
InChIKey: VBGDSOIMEGVCIK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cGMP PDE II enzyme in guinea pig
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 294.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.28, QED 0.92
Compound (SMILES): NC(=O)CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N
InChIKey: CPLYQQUDNVOLLE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- agouti related protein (AGRP) as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.57, ALogP -0.22, HBA 5, HBD 4, PSA 160.14, QED 0.17
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: IPCCGVSSQPPAAN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 608.57, ALogP 4.69, HBA 7, HBD 1, PSA 114.09, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: GSVIQADQNZROAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2cc1OC
InChIKey: NJEBRFASOLRWQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.45, ALogP 5.61, HBA 6, HBD 2, PSA 79.2, QED 0.44
Compound (SMILES): CCC1CC(=O)NN=C1c1ccc(-n2ccnc2)cc1
InChIKey: IFMSLEJMFHOWPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cGMP PDE II enzyme in guinea pig
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 268.32, ALogP 2.12, HBA 4, HBD 1, PSA 59.28, QED 0.93
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N
InChIKey: OAOMSNIFYJAFFL-LJQANCHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- agouti related protein (AGRP) as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.6, ALogP 0.34, HBA 5, HBD 4, PSA 160.14, QED 0.17
Compound (SMILES): CCOC(=O)CC(C)(C)NCC(O)COc1ccccc1C
InChIKey: PSZNVDDOTUZSBL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.41, ALogP 2.06, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1
InChIKey: MFFPMIGCSMORHY-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.33, ALogP 4.06, HBA 6, HBD 2, PSA 93.94, QED 0.55
Compound (SMILES): CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PWVHLRJTWXCLHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 6794.8 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.78, ALogP 4, HBA 5, HBD 2, PSA 90.7, QED 0.67
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: JCGLOUUPTKEXIO-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 4128.6 nM (pChEMBL 5.380000114440918)
Descriptors: MW 451.33, ALogP 4.06, HBA 6, HBD 2, PSA 93.94, QED 0.55
Compound (SMILES): CN(C)CCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1
InChIKey: JOJWRSKVHPYAGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.29, ALogP 3.95, HBA 6, HBD 1, PSA 74.07, QED 0.66
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNCc2ccccc2)cc1
InChIKey: ALZSZHREWOBRCT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.42, ALogP 2.32, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2cc1OC
InChIKey: HQUNBJVXWXOCAE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.46, ALogP 5.46, HBA 5, HBD 1, PSA 67.17, QED 0.47
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2cc1OC
InChIKey: JBACINBZTOKBBP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.88, ALogP 6.31, HBA 6, HBD 1, PSA 76.4, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QUVCRVSEGFQHRT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.65, ALogP 5.61, HBA 8, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccsc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: FFARQPCCHAWUOM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.65, ALogP 5.61, HBA 8, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCC(O)CNC(C)(C)C)cc1
InChIKey: SZAYMQLNVXIKNC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1OC
InChIKey: DIHYLNFJZYXPHB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.48, ALogP 5.39, HBA 6, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc4nn(Cc5ccccc5)cc4c3)c2cc1OC
InChIKey: FKJCZRCJMVYSPV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.47, ALogP 4.79, HBA 7, HBD 1, PSA 74.09, QED 0.43
Compound (SMILES): CCOC(=O)CNCC(O)COc1ccccc1C
InChIKey: NXIMBWNVVICMPN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.32, ALogP 0.89, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): Cc1ccccc1OCC(O)CNCC(C)C
InChIKey: WZRALZSGOOIEGQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 237.34, ALogP 1.98, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): O=S(=O)(O)OC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIKey: QYVAQRSPTAZPMU-RGRQWMLTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 591.73, ALogP 5.53, HBA 7, HBD 2, PSA 103.32, QED 0.15
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3[C@H](Cn4cncn4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: ISCDJZSJGRAECW-SYRLMZQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.71, ALogP 6.01, HBA 7, HBD 1, PSA 70.43, QED 0.18
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIKey: ZSVATMHGHAZWON-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=C1c2cc(Br)ccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(Br)cc21
InChIKey: UIRWQOJPYZYVQA-GEEKYZPCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 480.11, ALogP 4.04, HBA 3, HBD 2, PSA 91.67, QED 0.68
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: ZKAKTJKHXAIHBA-DDXVUPJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to cloned human Opioid receptor kappa 1 transfected into hamster ovary cells using [3H]U-69593 as a radioligand.
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.62, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCc1ccccc1)C(C)C
InChIKey: HZSYROXMXVMKLR-KKVFFSDCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 624.74, ALogP 2.03, HBA 7, HBD 6, PSA 191, QED 0.14
Compound (SMILES): COC(=O)CCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: PREDKHPXTWSQOY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: SLTRHTRCERUIHA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): c1ccc(COCCCOc2ccc([C@@H]3[C@@H](OCc4ccc5ccccc5c4)CNC[C@H]3OCCN3CCOCC3)cc2)cc1
InChIKey: QPDCVHOOSRJVPI-XWTVRQILSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 610.8, ALogP 5.82, HBA 7, HBD 1, PSA 61.42, QED 0.17
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccc(OC)cc1
InChIKey: ASCJYWNNUNMICY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.35, ALogP 0.98, HBA 6, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc(OC)c1
InChIKey: WEQFUJZGDTXOHY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.35, ALogP 0.98, HBA 6, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: RLFSNZBLDVZMLA-MCRZJHBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to cloned human Opioid receptor kappa 1 transfected into hamster ovary cells using [3H]U-69593 as a radioligand.
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 435.56, ALogP 3.31, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCC(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: OGYFOUPGPIQYNE-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 596.55, ALogP 1.8, HBA 11, HBD 3, PSA 200.7, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-SGIRGMQISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): O=C1CCC(c2ccc(-n3cnc4ccccc43)cc2)=NN1
InChIKey: DGILEKCXNQODOP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cGMP PDE II enzyme in guinea pig
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 290.33, ALogP 2.64, HBA 4, HBD 1, PSA 59.28, QED 0.79
Compound (SMILES): CCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: BQELVJOBZCACSW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COC(=O)CCc1ccccc1OCC(O)CNC(C)C
InChIKey: APJHMFOZRXOKGZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): COC(=O)[C@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-GNLSCFOOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): COC(=O)C(COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-QHKWOANTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): COC(=O)C(COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: FIXAUSHLUBEOCJ-QHKWOANTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 612.54, ALogP 2.74, HBA 14, HBD 0, PSA 184.1, QED 0.15
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: XZMYIAWIOOTSNV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 511.58, ALogP 5.15, HBA 9, HBD 1, PSA 101.76, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccccn4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: HXESXTKTHOPRIA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.61, ALogP 4.95, HBA 8, HBD 1, PSA 92.53, QED 0.3
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(-n2cnc3c2CCCC3)cc1
InChIKey: KDEKNYKHIZTSLE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cGMP PDE II enzyme in guinea pig
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 308.39, ALogP 2.61, HBA 4, HBD 1, PSA 59.28, QED 0.93
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-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 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: XZEXYZLBZDJFEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.58, ALogP 5.14, HBA 8, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): NC(=O)COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: YZGBAURBIITWIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 273.3, ALogP 0.1, HBA 6, HBD 3, PSA 130.14, QED 0.71
Compound (SMILES): COc1cc2c(Nc3ccc(CCc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: UDXWFLNFPZDWSV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of Dual specificity mitogen-activated protein kinase kinase in direct activated MEK assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.65, ALogP 5.74, HBA 7, HBD 1, PSA 79.64, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-FBLLAGFSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LFTHSVHVSCMOQP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.59, ALogP 5.75, HBA 8, HBD 1, PSA 88.87, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YEQHQUIPLHIYJE-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.37, ALogP 1.78, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OCc1ccccc1)OCc1ccccc1
InChIKey: PSINVVCFEGJVSN-ZEVJAHDQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.53, ALogP 2.68, HBA 5, HBD 3, PSA 105.76, QED 0.39
Compound (SMILES): COc1cccc2c1CCC(N)C2
InChIKey: SIHPGAYIYYGOIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(F)cc2)cn1
InChIKey: PVPQAPNBZMNFLO-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Compound was evaluated for inhibition of Prolyl 4-hydroxylase activity in cultured embryonic chick tendon cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 246.24, ALogP 2.53, HBA 3, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): COC(=O)Cc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: FKTAEEUCUIWXAT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.35, ALogP 1.14, HBA 5, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): COC(=O)/C=C/c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: JWJTVAMSXKPSHS-RMKNXTFCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.36, ALogP 1.61, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for functional response on CHO cells expressing cloned human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: HTNVOFNARQMQGV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 712.86, ALogP 2.85, HBA 9, HBD 6, PSA 209.29, QED 0.07