lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1
InChIKey: HWWQQYFCROUFSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3125 nM (pChEMBL 9.510000228881836)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc12
InChIKey: QFCVUWKZOXEBAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.625 nM (pChEMBL 9.199999809265137)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1cccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c12
InChIKey: ZPPSMSQFRIDOED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4062 nM (pChEMBL 9.390000343322754)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): COc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIKey: ZEYAXGNLTQYPRW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3125 nM (pChEMBL 9.510000228881836)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HNOVOESCCUJDRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.44, ALogP 4.65, HBA 3, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: CPDKHEPGGZULPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.46, ALogP 4.3, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc12
InChIKey: PIVGGMBOWQDOKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.156 nM (pChEMBL 8.9399995803833)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: XXLZFTAERDLUAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.6875 nM (pChEMBL 9.15999984741211)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: GTXKLRFKMWCBRL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: LKAZFPWWTLHHFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.625 nM (pChEMBL 9.199999809265137)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2c(F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: KXXANGOYPBGNGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4688 nM (pChEMBL 9.329999923706055)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor
Measurement: Ki = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1C2CCC1CN(c1ccc(Cl)cc1)CC2)c1ccc(F)cc1
InChIKey: YWOYXYWGFUHWBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor
Measurement: Ki = 2332 nM (pChEMBL 5.630000114440918)
Descriptors: MW 400.93, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Cc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: JISOFTQQKHABJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.91, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: KOIGSMNZEUZGPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: OBUQQSWVYWHDKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.6875 nM (pChEMBL 9.15999984741211)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in HEK293T cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of PTPmu (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE by equilibrium binding assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: VYMRHGYLWDUCCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in LPS-induced human whole blood assessed as PGE2 production
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 397.54, ALogP 4.83, HBA 4, HBD 0, PSA 48.3, QED 0.51
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@H]2O)cc1O
InChIKey: FUVGPYLFLOWRMC-HZPDHXFCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.3, ALogP 0.91, HBA 7, HBD 6, PSA 130.61, QED 0.45
Compound (SMILES): Oc1ccc(CC2=Cc3ccc(O)c(O)c3OC2)cc1O
InChIKey: YXQXLHSRJUFMFD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 286.28, ALogP 2.53, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): O=C1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1
InChIKey: JUJOJJFIOBKCID-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 318.28, ALogP 1.06, HBA 7, HBD 5, PSA 127.45, QED 0.52
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1
InChIKey: GTPHSWNKNONVOX-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 7300.2 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.42, ALogP 3.39, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: LDXLQEXLXZCYSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 430.53, ALogP 2.9, HBA 8, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
InChIKey: PMLIQJUDZQZWIQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of PTPmu (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 1.66, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)ccc12
InChIKey: NUGPQONICGTVNA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): OC[C@H]1N[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VCIPQQCYKMORDY-KBYFLBCBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane sucrase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.34, ALogP -5.78, HBA 11, HBD 9, PSA 192.33, QED 0.23
Compound (SMILES): OC[C@@H]1CNC[C@H](O)[C@H]1O
InChIKey: QPYJXFZUIJOGNX-ZLUOBGJFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as production of p-nitrophenol at by spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane sucrase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1
InChIKey: DNDCXXSXVWBCJF-UMSGYPCISA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human HCEC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.32, ALogP -1.13, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: LKHOPRZQBRZOTI-WJFTUGDTSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human HCEC
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 463.33, ALogP 1.5, HBA 6, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1
InChIKey: DLQSYZMPSWHYMW-XYOKQWHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: BWPBEGRJJKDLSO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.6, ALogP 5.59, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: SABKBGUARPNLAS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.57, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@H]21
InChIKey: PJRZQQXWGYRGCW-WOJBJXKFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 2.87, HBA 5, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@@H]21
InChIKey: PJRZQQXWGYRGCW-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 2.87, HBA 5, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Inhibition of HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOQNSWFZUHQNRG-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Inhibition of HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.57, ALogP 4.29, HBA 5, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIKey: CJLJIUFIYKSKQD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.6, ALogP 5.59, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: TXTQRXUJILFJBO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.62, ALogP 5.9, HBA 6, HBD 0, PSA 63.49, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: QBDYSDATVFHDRE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 5.13, HBA 7, HBD 0, PSA 72.72, QED 0.32
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: TXIIZHHIOHVWJD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL after differentiation assessed as effect on foam cell formation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.61, ALogP 5.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: SKNBJMQZTZPCPF-QZTLEVGFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 716.35
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: AQTQHPDCURKLKT-JKDPCDLQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): O=C(c1cn(-c2ccc3c(c2)OCCO3)c(-c2ccc(F)cc2)n1)N1CCN(c2cnc3ccccc3c2)CC1
InChIKey: YJLCFVZXRVUGNM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.58, ALogP 4.96, HBA 7, HBD 0, PSA 72.72, QED 0.32
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: RLTYKXXMMIJIHK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.62, ALogP 5.89, HBA 6, HBD 1, PSA 87.9, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIKey: ZGSKQTIQDRWKLV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.61, ALogP 6.03, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: FOWILVQQAZMQDQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.64, ALogP 5.43, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): O=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
InChIKey: MVJXOVUJJUHESX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.6, ALogP 5.26, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: VADRQOUYFHAIEA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.63, ALogP 5.57, HBA 7, HBD 1, PSA 97.13, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
InChIKey: XRFFUVUJIBWJII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
InChIKey: SQQAPOSROFWHIB-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 406.45, ALogP 4.17, HBA 8, HBD 3, PSA 106.21, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIKey: XGBAGSLZEBECDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 399.59, ALogP 4.61, HBA 6, HBD 0, PSA 28.6, QED 0.43
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1
InChIKey: IHKNQMXGZAHPFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.7188 nM (pChEMBL 9.140000343322754)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: PEXQMYKPVANJKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: GZGRGXPFYDFNHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 440.59, ALogP 6.35, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: GIGFVNFADXXCQC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 368.29, ALogP 4.53, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Cc1n[nH]c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12
InChIKey: HSCPAFQDYZFJML-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.48, ALogP 2.82, HBA 7, HBD 3, PSA 129.89, QED 0.46
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1
InChIKey: MGWSCJCLMDQNGB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.6, ALogP 4.34, HBA 8, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CN(CCN1CCCCC1)C(=O)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccccc12
InChIKey: ODRJZKUJAYVKSJ-VVOJOOEHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.19, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)O[C@]21CC[C@H](C(=O)N(C)CCN2CCCCC2)CC1
InChIKey: AEWLECDUIOHVBW-QBNMFFNISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: QMEBVRXZLKAAIG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]apamin from Kca2.2 channel expressed in HEK293 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1
InChIKey: XZIZUQSOFMLIIR-CQSZACIVSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Brc1cccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1
InChIKey: PUONRUDNJAWKNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.32, ALogP 6.49, HBA 3, HBD 0, PSA 30.19, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZBWMUFAKPSHRGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.91, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1cccc(F)c1)c1cccc(F)c1
InChIKey: JQODSYNHBPRORC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.38, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: RFDAXGBKSBMVFF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.4, ALogP 4.48, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ZJRBVCCQUXNYDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.43, ALogP 3.47, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CC)c1-3
InChIKey: FKAOLIWLWAYCIA-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]8OH-DPAT from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.45, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: UKCKRTPVYWRRHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 4.65, HBA 4, HBD 1, PSA 44.27, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: CRCUINALVBZFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.97, ALogP 5.3, HBA 4, HBD 1, PSA 44.27, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: AQMPTYUVSBXZPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1
InChIKey: VZBSCWDKCMOJCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3C)ccc2s1
InChIKey: QBATWTOFDFHEDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of pH 5.3 acid-induced calcium influx by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.44, ALogP 5.37, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ODVRVGNZEWQPJY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.89, ALogP 3.9, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BUDREMAUSZLRFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.86, ALogP 3.98, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: MDOZGPZABUSJAN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.3, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ROCIAHLXAQYEAV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)NCC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JVOWBHDCJOSBIJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.87, ALogP 3.85, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: AGQQFHRGGSZZEV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.46, ALogP 3.48, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): CCC(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: ZRBPKVXRBNGQTN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.36, ALogP 2.82, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccncc1
InChIKey: MPYXFPRJIAJIQW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.39, ALogP 2.86, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccnn1
InChIKey: BESWAUVYRXNIKU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.38, ALogP 2.25, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ncccn1
InChIKey: MOSUHGCZZUVJGU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.38, ALogP 2.25, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: RVMQZHDDVVRTFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.42, ALogP 4.94, HBA 4, HBD 1, PSA 44.27, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: RCRAYIPXTHUIJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.53, ALogP 3.54, HBA 6, HBD 1, PSA 87.41, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: XRBAANKNSRDGQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.97, ALogP 4.19, HBA 6, HBD 1, PSA 87.41, QED 0.45
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: WRCIAIDMFLNHQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.54, ALogP 3.5, HBA 5, HBD 1, PSA 68.06, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
InChIKey: UMSHADJXWKDJSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): COc1ccc2c(CC(=O)NNc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1
InChIKey: NQHHVWHZFBPDRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.42, ALogP 1.13, HBA 7, HBD 3, PSA 140.73, QED 0.41
Compound (SMILES): CCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PSFOXKHONDMYHK-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]8OH-DPAT from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.47, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: IHDFATFMTYOPPY-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]8OH-DPAT from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.53, ALogP 5.7, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: KWMUKPVHQQVHLC-JOCHJYFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]8OH-DPAT from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.56, ALogP 6.09, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CNC(=O)OCc2ccccc2)c1-3
InChIKey: XDMMFCGVZPFDKE-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]ketanserin from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 5.05, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
InChIKey: BCYVFMPPKQJVKU-LQFQNGICSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]ketanserin from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.82, ALogP 8.04, HBA 6, HBD 0, PSA 59.08, QED 0.14
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)cc1-3
InChIKey: MFYPDFYITWHTII-FZNHDDJXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]ketanserin from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 654.85, ALogP 8.43, HBA 6, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
InChIKey: BMCKWRUTJXVUFF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.57, ALogP 2.56, HBA 6, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CC2)OCCO3)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: VSXHUXZKABYCMR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.56, ALogP 1.77, HBA 9, HBD 2, PSA 121.63, QED 0.63
Compound (SMILES): CNC(=O)c1c(NCC2CCC3(CCCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
InChIKey: DNXFWYRQYCSNTA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.62, ALogP 3.59, HBA 7, HBD 2, PSA 103.17, QED 0.65
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(Br)ccc43)nc2C1
InChIKey: LTVKSUQPGSAPPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 5344 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71