lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: PCVULHPMCAPMCJ-RYTSNQFKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 535.77, ALogP 5.1, HBA 4, HBD 4, PSA 90.46, QED 0.29
Compound (SMILES): CCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: LVGZIFOZGQDLRO-BHSUFKTOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.8, ALogP 5.44, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCC3=O)C2)c1
InChIKey: ZTFBNTHPVBDCAM-BHSUFKTOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 547.78, ALogP 5.2, HBA 4, HBD 3, PSA 81.67, QED 0.34
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1
InChIKey: MFPZDLDVZIAMTN-ZLESDFJESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 561.81, ALogP 5.59, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1
InChIKey: LYSCAOWDVVWGQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.53, ALogP 3.9, HBA 7, HBD 1, PSA 99.64, QED 0.44
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: RTSLMYXQERUVCS-YNMFNDETSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.56, ALogP 2.9, HBA 5, HBD 3, PSA 94.56, QED 0.41
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: CTDHTDSQJRNGSL-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.51, ALogP 2.3, HBA 7, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): O=C(Cn1c(=O)ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: QAWPVELWSOHFHL-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.51, ALogP 2.3, HBA 7, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)c(=O)c2c1C
InChIKey: WMMRHBOBYZRGIN-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 477.59, ALogP 2.97, HBA 8, HBD 3, PSA 109.14, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLJZRDCJNZDTST-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLDAIRMYZMDRZ-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: RDPYDEGIIXRWPN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1nc2ccccc2[nH]1
InChIKey: BJXHMWHTAMWFJD-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.47, ALogP 3.08, HBA 5, HBD 4, PSA 102.93, QED 0.34
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: PZDKHJUNKHEOJC-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1
InChIKey: QRZJOFWXOQQWKV-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.5, ALogP 3.57, HBA 6, HBD 4, PSA 112.16, QED 0.3
Compound (SMILES): Cn1c(CCC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)nc2ccccc21
InChIKey: YDWFSEKAZCJKNR-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.55, ALogP 3.41, HBA 6, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(C)(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LHPGUSGDWUVDIS-XSLRDRNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12
InChIKey: XHNDFNBWFFSSFS-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 3, PSA 91.55, QED 0.4
Compound (SMILES): O=C(Cn1ncc(-c2ccccc2)c1-c1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: CWHICZHLMPSAEJ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.63, ALogP 5.12, HBA 6, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): O=C(Cn1cccn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: TVBXJWFTWKKHCT-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.44, ALogP 1.78, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): Cc1ccn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: XDHYFBIGEHVUPM-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.09, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: DTAFHPYHXXDOPB-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 386.44, ALogP 1.52, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: JCOKRGWZMBZKFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: CZTAWAQITKVBNQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 10892 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1cc(C)n(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: LRHFSLJAFVMTKO-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.49, ALogP 2.4, HBA 6, HBD 3, PSA 92.07, QED 0.49
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: NDZNROZJBIXEDW-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.63, ALogP 5.12, HBA 6, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIKey: WKTNABHGNZVXNS-FZCLLLDFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.34, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)cn1
InChIKey: FZOKIVAOPLLMAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M4. (Class of assay: confirmatory) 
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.35, ALogP 2.82, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(OCc3ccccc3)cc1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: MJEHBQIPZHTMNZ-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human TC71 cells assessed as inhibition of Akt phosphorylation by Western blot analysis
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
InChIKey: PREQLWGLUIHGJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC(c2ccccc2)C3)C1
InChIKey: ILOMBVURTLNCEQ-OEMAIJDKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 337.47, ALogP 2.52, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CC(C)(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIKey: YNMAPZJEQOESIO-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.49, ALogP 2.52, HBA 6, HBD 3, PSA 92.07, QED 0.49
Compound (SMILES): Cc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: YPOOSHWMFUBQBB-YSYXNDDBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 2.96, HBA 6, HBD 3, PSA 92.07, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1
InChIKey: LZAQXTZRXQHMOK-PKDNWHCCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.53, ALogP 2.73, HBA 7, HBD 4, PSA 113.16, QED 0.4
Compound (SMILES): CNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: GQMWHWAKKXESKL-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.53, ALogP 2.63, HBA 7, HBD 4, PSA 99.17, QED 0.38
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(C)s1
InChIKey: IZXXELCHQWNDKX-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.54, ALogP 3.2, HBA 6, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCP(=O)(O)O)cc1
InChIKey: CKQNWRXINGQZFU-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.46, ALogP 4.25, HBA 3, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCC(=O)O)cc1
InChIKey: DGAGMTJLEUOLJC-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 335.49, ALogP 4.55, HBA 3, HBD 2, PSA 72.55, QED 0.52
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIKey: HBEUHDJEXSWDPB-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 307.43, ALogP 3.77, HBA 3, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIKey: VBYQVUKISPYLQE-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.46, ALogP 4.16, HBA 3, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nnn[nH]2)cc1
InChIKey: JOAQPIKVUDKYHT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.52, ALogP 3.83, HBA 5, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: RJIBTAMXAXHIAN-WAVHTBQISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: QEEJLLNYQOBRRM-KSHGRFHLSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Activity of peptidic agonists on h-CRF2-alpha receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 4670.38
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccccc1
InChIKey: LMXDOEYEXPQYLB-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: QKXMYDRWGDQTAG-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: AVKRZFFIGQFMTG-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1
InChIKey: OAFWFJPMALLJIG-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.55, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.45
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1
InChIKey: KBFWNTPZEXXBFF-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.6, ALogP 2.75, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: KTIHAAVUVHUODX-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 301.44, ALogP 2, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-n1nccn1
InChIKey: JANYIILYPVTKHH-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.78, HBA 7, HBD 3, PSA 104.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ncc[nH]1
InChIKey: RADHVVDWDLYMPY-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.59, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2s1
InChIKey: KYJMGBRNBMEYEY-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.62, ALogP 5.48, HBA 6, HBD 3, PSA 87.14, QED 0.24
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1C1CCCCC1
InChIKey: SKDPANZPMURFFE-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.59, ALogP 5.25, HBA 4, HBD 3, PSA 74.25, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(CCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZAKBVBOEYCRZJE-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.03, ALogP 4.12, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: FNLKLDDVROBECF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 287.41, ALogP 1.61, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O
InChIKey: LGZXDAOKXJNCFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.28, ALogP 0.54, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in IMR32 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIKey: DRTWRJGYTAOGGP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.46, ALogP 3.86, HBA 6, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(I)cc3)nn2)c1)NO
InChIKey: OEDQYVKPPIYBLX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 533.37, ALogP 4.32, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO
InChIKey: KQEPMGXFJLJMIS-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 475.47, ALogP 4.74, HBA 6, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 60 mins
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIKey: DAFYMIICLGKZQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.53, ALogP 2.7, HBA 8, HBD 5, PSA 149.6, QED 0.16
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FPWJYPHBDVQSKR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.42, ALogP 4.08, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): C[C@@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BVDKZHGWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A Q453A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): C[C@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BGQFSCJGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A F456A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-fused CDK5/p25 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO
InChIKey: XPQULOSXGAVNNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIKey: NEKUMOHJPUSVPP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIKey: SGTCWQOXXQUYHN-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 413.52, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UVJBPMCZKOGSIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.62, ALogP 1.98, HBA 9, HBD 1, PSA 99.1, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XHYCVVZBZFPLDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccncc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: MTCQVCCBRHUPNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIKey: OWCOYDWONSDUKN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 434.41, ALogP -0.15, HBA 8, HBD 5, PSA 170.94, QED 0.15
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 423.42, ALogP 0.29, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UTNWCQOGZIRULH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.65, ALogP 1.76, HBA 9, HBD 1, PSA 99.1, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XIQSDGCEEMBYPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.64, ALogP 1.85, HBA 9, HBD 1, PSA 104.89, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: JEHTXQHLTKVUGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 489.63, ALogP 1.25, HBA 10, HBD 1, PSA 117.78, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: DKVYWIZHXFHHNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: LEXMMFPAPDGYGZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 1.79, HBA 9, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: XAZDYPNMXGDMSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
InChIKey: SFWTVVNNVHWDEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.48, ALogP 2.1, HBA 9, HBD 2, PSA 110.28, QED 0.7
Compound (SMILES): N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 443.84, ALogP 0.63, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1
InChIKey: VQQSDPZPWPCNKN-CXUHLZMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 294.76, ALogP 2.74, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44