lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2nccs2)c(-c2ccnc3ccccc23)s1
InChIKey: JHZIIPPDVRVCNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.41, ALogP 4.06, HBA 6, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(Cl)cn2)c(-c2ccnc3ccccc23)s1
InChIKey: BOHDYJHDPYIUSH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc2nccc(-c3sc(N)nc3-c3ccccn3)c2n1
InChIKey: QXPCZCMDSKNVRW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2cn(-c3ccccn3)cn2)c1
InChIKey: IVWWFFMAUZALFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cnc(-c3ccccn3)c2)c1
InChIKey: WFXSTBNPVNZJHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): O=Cc1ccc(CO)o1
InChIKey: NOEGNKMFWQHSLB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 126.11, ALogP 0.58, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1
InChIKey: JVXFJMXCRSAZFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Cryptosporidium parvum (strain Iowa II)
UniProt: A3FQ79
Assay: Inhibition of Cryptosporidium parvum Iowa II mitogen-activated protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cnn(-c3ccccn3)n2)c1
InChIKey: SCQACYJRFBVXLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2ncc(-c3ccccn3)n2)c1
InChIKey: KVAVDXIKDLLDAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): COc1ccc(C2=CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: CIRIBUYXUVMNIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.53, ALogP 5.3, HBA 3, HBD 1, PSA 37.49, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: UNWPOGGIFDUAHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 5.02, HBA 4, HBD 1, PSA 46.72, QED 0.56
Compound (SMILES): N#Cc1cccc(-n2cnc(-c3ccccn3)n2)c1
InChIKey: WTABOJQYURJHSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2nnn(-c3ccccn3)n2)c1
InChIKey: GHRSDAGWCBAULR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: HUPROOXJTZKFAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 349.48, ALogP 4.02, HBA 3, HBD 2, PSA 42.5, QED 0.66
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: ATHPTSAHKOYGIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 390.53, ALogP 5.16, HBA 3, HBD 1, PSA 45.33, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2cccc3ccccc23)s1
InChIKey: FBRYPDFBOXDMJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 4.61, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccc3ccccc3n2)s1
InChIKey: XYMCAGVJYOESBU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccccn3)cn2)c1
InChIKey: SLFBHONCPFNHGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: CINVAGCQZHMSDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.51, ALogP 3.14, HBA 5, HBD 2, PSA 83.82, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: QAZNLJCWSKKTPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.41, ALogP 6.63, HBA 6, HBD 1, PSA 68, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: UBHNWOSNJZLRHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.88, ALogP 6.58, HBA 6, HBD 1, PSA 68, QED 0.31
Compound (SMILES): CCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIKey: GPUAJZMBIFTLOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.56, ALogP 4.72, HBA 4, HBD 1, PSA 40.73, QED 0.52
Compound (SMILES): CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N
InChIKey: ZSUFDIUGZONWRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 533.67, ALogP 3.72, HBA 7, HBD 2, PSA 116.84, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: QZPJXIWUORTZLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.5, ALogP 4.03, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: JPOCGVCFCLUQHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.52, ALogP 3.78, HBA 5, HBD 2, PSA 78.03, QED 0.55
Compound (SMILES): COc1cc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)ccc1C#N
InChIKey: YGUNLDOGPIFBCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1
InChIKey: WIIIHAKKVLVGJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 346.35, ALogP 2.7, HBA 8, HBD 1, PSA 86.46, QED 0.61
Compound (SMILES): Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F
InChIKey: BLZGDFUGFILBJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: AMIPACMJPDEFPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.48, ALogP 4.18, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: XBNXSLUDGIRCOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 402.5, ALogP 3.91, HBA 5, HBD 1, PSA 64.52, QED 0.63
Compound (SMILES): C=C(c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIKey: ICEZFAGZFCHSIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 411.36, ALogP 4.77, HBA 4, HBD 1, PSA 60.39, QED 0.39
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000724a CLK2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: OOFFIMNOURWPHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.45, ALogP 4.37, HBA 8, HBD 1, PSA 86.46, QED 0.46
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: GTCRIIOPGCGQMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.52, ALogP 4.1, HBA 4, HBD 1, PSA 48.57, QED 0.49
Compound (SMILES): O=C(O)c1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: UTBJLSMZCXDLAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 5.07, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccccc1)[C@]2(F)C(=O)O
InChIKey: FHUJXFRDZNFBOI-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.29, ALogP 0.8, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)c(OC)c4)CC3)c2c1
InChIKey: RMQSZNRXFGKRBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.56, ALogP 4.34, HBA 5, HBD 1, PSA 49.96, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIKey: TYPRYKUBSLGLEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Effective dose against 5-HT1a receptor
Measurement: ED50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.53, ALogP 2.51, HBA 4, HBD 3, PSA 108.45, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: MQWZYEDJGHLFFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.45, ALogP 5.39, HBA 8, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: PMECDIZOVNMXJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
InChIKey: IXSZNCPQZGGHKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.34, ALogP 3.84, HBA 8, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(N)=O)CC3)c2c1
InChIKey: GMWUCQTVJHIJAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.53, ALogP 2.51, HBA 4, HBD 3, PSA 108.45, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: JVGGPWIASBTPGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.54, ALogP 3.18, HBA 5, HBD 2, PSA 83.82, QED 0.56
Compound (SMILES): CNc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FRBMRESRMWYBHN-BEBASYGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.48, ALogP 0.88, HBA 12, HBD 4, PSA 156.26, QED 0.29
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: DLCJNGFLKRARDD-CGFYFEPUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 233.19, ALogP -0.77, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccccc3)nn2n1
InChIKey: SIUDXFQDMNOIOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.44, ALogP 4.91, HBA 6, HBD 1, PSA 68, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZMRMCIYQNRNQDF-ROUUACIJSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 369.42, ALogP 2.35, HBA 5, HBD 2, PSA 106.69, QED 0.62
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1F
InChIKey: WYLUFGCIPSWIIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.39, ALogP 4.88, HBA 6, HBD 1, PSA 68, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: DNLDFDFYEYJYCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1C#N
InChIKey: QMRDAGPTZAPMJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5cc(C(N)=O)oc45)CC3)c2c1
InChIKey: UHUMNQDHQUUJKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ZLYNSXAUXWPSCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.51, ALogP 4.05, HBA 5, HBD 1, PSA 49.96, QED 0.6
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(F)c(F)c1)[C@]2(F)C(=O)O
InChIKey: MRMHYXQUHGBUJY-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)c2c1
InChIKey: AQLHFZXPURDXGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.63, ALogP 5.9, HBA 4, HBD 1, PSA 40.73, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey: KNTOMWAINXYWSM-BBRMVZONSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.37, ALogP 1.76, HBA 5, HBD 2, PSA 106.69, QED 0.67
Compound (SMILES): CNc1nc(-n2cc(-c3ccncc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MVBQABNOCNUFAM-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: OOFICCWOSHSLFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.42, ALogP 5.18, HBA 6, HBD 1, PSA 68, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: VLOAJINDPKHKIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.54, ALogP 4.09, HBA 5, HBD 1, PSA 49.96, QED 0.58
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: HJQVFWPFCDCXRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: RAUAAMMVLJHXCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.5, ALogP 3.41, HBA 3, HBD 2, PSA 65.36, QED 0.62
Compound (SMILES): COc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1OC
InChIKey: AGAYQQLAAVQQLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1c(F)cccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: NCDKJAFICFICEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.5, ALogP 3.42, HBA 4, HBD 2, PSA 89.15, QED 0.57
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1
InChIKey: BPSWBRVXRVOQSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.5, ALogP 4.06, HBA 4, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: BKPFUMLELZUBFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.51, ALogP 4.32, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC1CCCC1)[C@]2(F)C(=O)O
InChIKey: OQCWNVPJUJCZIF-OAEYFNCWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: GTPγS binding test: CHO cells stably expressing human metabotropic glutamate receptors mGluR2 and mGluR3 were cultured at 37° C. under 5% CO2 using a Dulbecco's modified Eagle medium [1% proline, 1 mM sodium pyruvate, 1 mM succinic acid, 1 mM disodium succinate, 100 units/mL penicillin, 100 μg/mL streptomycin, 400 (mGluR2) or 300 (mGluR3) μg/mL hygromycin B, 2 mM L-glutamine (added just before use)] containing 10% dialyzed fetal bovine serum. The cells in a confluent state were washed with PBS(−), then dissociated using a cell scraper, and centrifuged at 1000 rpm for 5 minutes at 4° C. to recover the cells. The obtained pellet was suspended in a 20 mM HEPES buffer (pH 7.4) (mGluR2) or 20 mM HEPES buffer containing 1 mM EDTA (pH 7.4) (mGluR3), and the suspension was homogenized in a Teflon® homogenizer and then centrifuged at 48,000×g for 20 minutes at 4° C. to obtain a pellet again. The obtained pellet was subjected to two additional cycles of washing and centrifugation and then homogenized with the buffer described above to obtain a crude membrane fraction. The crude membrane fraction was diluted with a buffer for a binding test (final concentration: 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 10 μM GDP, 10 ng/mL saponin, 0.1% BSA) (mGluR2) or (final concentration: 20 mM HEPES, 1 mM EDTA, 100 mM NaCl, 10 mM MgCl2, 10 μM GDP, 10 μg/mL saponin, 0.1% BSA) (mGluR3). To the crude membrane fraction containing 10 μg of membrane proteins/assay, Compounds (II)-1 to (II)-15 were each added, and the mixture was incubated at 30° C. for 20 minutes. Then, glutamate (final concentration: 20 (mGluR2) or 1 (mGluR3) μM) and [35S]GTPγS (final concentration: 0.15 nM) were added thereto, and the mixture was incubated at 30° C. for 1 hour. The solution thus incubated was filtered by suction onto Whatman GF/C filter, and the filter was washed with 1000 μL of an ice-cooled 20 mM HEPES buffer (pH 7.4) (mGluR2) or 20 mM HEPES buffer containing 1 mM EDTA (pH 7.4) (mGluR3). A scintillation cocktail was added to the obtained filter, and the membrane binding radioactivity was measured using a liquid scintillation counter. The residual radioactivity in the absence of glutamate was defined as nonspecific binding, and the difference from the residual radioactivity in the presence of glutamate was defined as specific binding.
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 287.29, ALogP 0.54, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1
InChIKey: BACQGYHNOMRIBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.56, ALogP 3.43, HBA 5, HBD 2, PSA 83.82, QED 0.5
Compound (SMILES): O/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: CWDFJSBAEFWUII-WPWMEQJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.54, ALogP 3.89, HBA 6, HBD 2, PSA 73.32, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: FBORTSDQSNZPLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 405.54, ALogP 4.26, HBA 4, HBD 1, PSA 40.73, QED 0.6
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCO5)n3)c2c1
InChIKey: QGMKFIGNGWVOSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 332.32, ALogP 2.66, HBA 8, HBD 1, PSA 86.46, QED 0.62
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(OC)c1
InChIKey: MRFMXCDMVCFHFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.39, ALogP 2.96, HBA 9, HBD 1, PSA 95.69, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)c(C#N)c4)CC3)c2c1
InChIKey: VUPDCEKJOFIAMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.5, ALogP 3.76, HBA 5, HBD 2, PSA 90.08, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1
InChIKey: WVUXEQNDACAHHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c(C#N)cccc4C#N)CC3)c2c1
InChIKey: NGKGVCSPLNBGIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.51, ALogP 3.93, HBA 5, HBD 1, PSA 93.64, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]ccc5c4)CC3)c2c1
InChIKey: BIHUQIVPVHHXCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 397.53, ALogP 4.67, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: KFNBERZIJGZUQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 419.57, ALogP 4.65, HBA 4, HBD 1, PSA 40.73, QED 0.57
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)ccc1Cl
InChIKey: QDHSRCVLCZGGEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.85, ALogP 6.27, HBA 6, HBD 1, PSA 68, QED 0.34
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4ncccc34)n2)cc1F
InChIKey: KLEPBNXGYXGZGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.39, ALogP 5.89, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: MOFQVDOYTSRLKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.53, ALogP 4.33, HBA 4, HBD 1, PSA 40.73, QED 0.58
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: MDHVRPTXQRFWPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.55, ALogP 3.87, HBA 6, HBD 1, PSA 67.03, QED 0.44
Compound (SMILES): COc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: LJRGZVNBEHCGFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1
InChIKey: GHVWPRGGKCMKBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.48, ALogP 4.68, HBA 8, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): N[C@@]1(C(=O)O)[C@H](O)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: RQMATUGEOACXDC-MSNQUTSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: PBXLRHIKMFGPMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 407.56, ALogP 4.72, HBA 4, HBD 1, PSA 40.73, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)c1c(N)nc2ccc(C(=O)c3c(F)cccc3F)cn12
InChIKey: MJRPKDKGAYBJSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 407.38, ALogP 3.67, HBA 6, HBD 1, PSA 86.69, QED 0.51
Compound (SMILES): CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UODXTGBFBIFREQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.4, ALogP 4.05, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIKey: NHTRRMAECKCPFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 398.51, ALogP 4.93, HBA 4, HBD 1, PSA 59.2, QED 0.47
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: QWTDGPJLRKNHEC-BPOYXTRHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 626.42, ALogP 1.9, HBA 12, HBD 4, PSA 156.26, QED 0.2
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCCO5)n3)c2c1
InChIKey: CXHLTNFGZLWOKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.38, ALogP 3.09, HBA 8, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1Cl
InChIKey: BOQORPXVPMXARS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(Cl)cccc1Cl
InChIKey: ARBBEKDOCAENFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.24, ALogP 4.96, HBA 5, HBD 1, PSA 77.46, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIKey: BLAJHXAFHKBZSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: FXUBIYKZSFWJQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.39, ALogP 4.36, HBA 8, HBD 1, PSA 86.46, QED 0.49
Compound (SMILES): COc1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1
InChIKey: SDUVOQLCGBPUHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.36, ALogP 3.94, HBA 6, HBD 1, PSA 86.69, QED 0.37
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki > 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc([C@@H]2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-ZAJCDATESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc([C@@H]2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-RTBKNWGFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(C)O/N=C\[C@@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-CBFJXKFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)O/N=C\[C@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-SBMLRHLQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)=NO[C@H]1CCCN(C)C1
InChIKey: BLPIGWJJEIPMJZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): C/C=N\OC[C@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-MMEMACFNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CC(C)O/N=C/[C@@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-HZAKCSEPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)O/N=C/[C@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-YIXGCBLDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VYFIDSAYCONWQP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 2, PSA 86.28, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YCCAMNPZGLARRQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.56, ALogP 5.83, HBA 6, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): CC(C)=NO[C@@H]1CCCN(C)C1
InChIKey: BLPIGWJJEIPMJZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)NCCN2CCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NUZXYWIRCCEMEG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.52, ALogP 3.81, HBA 6, HBD 3, PSA 95.07, QED 0.54
Compound (SMILES): CC(C)=NOC[C@@H]1CCCN1C
InChIKey: XHBRUUSJRCHUBZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)=NOC[C@H]1CCCN1C
InChIKey: XHBRUUSJRCHUBZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LTXKLPPWYOFXIO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): C/C=N\OC[C@@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-CLJBBPMWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: GVTIVFCBPRVRQC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BZPNVJGCQPADST-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-CLSBGAARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1145.45