lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by transcriptional reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Tel-fused KIT (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of Tel-fused FGFR4 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Tel-fused MER (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Tel-fused MER (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000313b ADRB1
Measurement: Ki = 2370.3 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: PAGDGWOISBNVEC-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIKey: JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.88, ALogP 4.51, HBA 4, HBD 1, PSA 50.26, QED 0.53
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 (282 to 879 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of human recombinant Frk
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of Tel-fused FGFR3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Selectivity interaction (Enzyme panel (Eurofins-Panlabs radioligand binding assays)) EUB0000313b ADRB1
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human recombinant Hck
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Tel-fused JAK2 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Tel-fused BMX (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (Enzyme panel (Eurofins-Panlabs radioligand binding assays)) EUB0000313b HTR2B
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human recombinant LynA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin) by cell-based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of NK2 receptor (unknown origin)
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused INSR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Tel-fused KIT (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Tel-fused KIT (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000313b HTR2B
Measurement: Ki = 1537.5 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human recombinant LynB
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of SSTR1 receptor (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Tel-fused IGF1R (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of Adrenergic alpha2B at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_203710)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in tamoxifen-sensitive human MCF7:WS8 cells assessed as inhibition of estradiol-induced response after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of SSTR5 receptor (unknown origin)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Tel-fused FMS (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Tel-fused JAK2 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Tel-fused JAK2 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of Adrenergic alpha2B at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_203710)
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of FAM-labeled peptide binding to full-length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus infected Sf21 insect cells at preincubated for 10 mins followed by FAM-labeled peptide addition and measured by off-chip mobility shift assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length recombinant human ESR1 expressed in insect cells by radiometric assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell membranes incubated for 60 to 90 mins by radioligand binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Tel-fused FLT3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused INSR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused INSR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of Adrenergic beta1 at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_204010)
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of sodium orthovanadate-stimulated BTK autophosphorylation at Tyr223 residues in human Ramos cells preincubated for 2 hrs followed by sodium orthovanadate addition and measured after 15 mins by Western blot analysis
Measurement: EC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Tel-fused FLT1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Tel-fused IGF1R (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Tel-fused IGF1R (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of Adrenergic beta1 at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_204010)
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human T47D cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Tel-fused FGR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Tel-fused FMS (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Tel-fused FMS (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of Serotonin (5-Hydroxytryptamine) 5-HT2B at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_271700)
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of Tel-fused FGFR4 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Tel-fused FLT3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Tel-fused FLT3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of Serotonin (5-Hydroxytryptamine) 5-HT2B at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_271700)
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of Tel-fused FGFR3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Tel-fused FLT1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Tel-fused FLT1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Assay using V79 cell lines (CYP11B2)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Tel-fused BMX (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Tel-fused FGR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Tel-fused FGR (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Assay using V79 cell lines (CYP11B1)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Tel-fused BRAF (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of Tel-fused FGFR4 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of Tel-fused FGFR4 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Panlabs assay (ADRA2B)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Tel-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of Tel-fused FGFR3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of Tel-fused FGFR3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Panlabs assay (HTR2B)
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Tel-fused BMX (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Tel-fused BMX (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Panlabs assay (ADRB1)
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-fused ABL (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Tel-fused BRAF (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Tel-fused BRAF (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1537.45 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Tel-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Tel-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49