lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6499.9 nM (pChEMBL 5.190000057220459)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): O=C(CCc1cccc(C(F)(F)F)c1)N[C@H]1CCOC1=O
InChIKey: AWZNFZUIOLTADN-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.26, ALogP 2.07, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: HXZDICYKFAOZLE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FIJVJJGBQDYFNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CC2
InChIKey: GURLMHMMTNQPMF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.48, ALogP 3.6, HBA 7, HBD 4, PSA 138.26, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2
InChIKey: CDXYAHJJGRNDCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.5, ALogP 2.54, HBA 8, HBD 5, PSA 164.28, QED 0.26
Compound (SMILES): CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: WMNYFCPOALWAPO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.53, ALogP 2.8, HBA 8, HBD 5, PSA 150.29, QED 0.25
Compound (SMILES): O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2F)n1.[Na+]
InChIKey: IZBMKZARDNDZDD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.87, ALogP 6.49, HBA 3, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CCC2
InChIKey: CZRPHLYGJSYQCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.51, ALogP 3.99, HBA 7, HBD 4, PSA 138.26, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: JFJRYQOFIDFJKY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCCC1)CCC2
InChIKey: OTTBPQUZNFGLAM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.65, ALogP 4.46, HBA 8, HBD 4, PSA 141.5, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN(C)C)CCC2
InChIKey: RLJRJTRUMLEXST-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.61, ALogP 3.92, HBA 8, HBD 4, PSA 141.5, QED 0.25
Compound (SMILES): COCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: HIQLITDIBWMUMR-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 502.57, ALogP 3.25, HBA 6, HBD 2, PSA 110.8, QED 0.2
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)N[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: NMPMXBWKUBBUAY-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.68, ALogP 5.06, HBA 5, HBD 1, PSA 40.63, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@H](C)C5)c4)CC3)cccc2n1
InChIKey: NFVFIUGUGNHBRW-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.65, ALogP 4.67, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: NFVFIUGUGNHBRW-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.65, ALogP 4.67, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1
InChIKey: XPNIZGYNEMMEKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.73, ALogP 5.02, HBA 5, HBD 0, PSA 62.74, QED 0.42
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1
InChIKey: MHKGSIVWVNSWNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.59, ALogP 5.94, HBA 4, HBD 0, PSA 38.25, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5cccnc5)c4)CC3)cccc2n1
InChIKey: GNFIDANQKZLHQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.59, ALogP 5.94, HBA 4, HBD 0, PSA 38.25, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(C5=NCCO5)CC4)cc2)CC3)cc1
InChIKey: FNINVVDHYNCCAY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 471.52, ALogP 2.64, HBA 7, HBD 1, PSA 112.04, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1
InChIKey: IKFCIRVGTAQXPA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.55, ALogP 4.43, HBA 7, HBD 0, PSA 105.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1
InChIKey: MBRNYPCNGOLARI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 495.99, ALogP 5.21, HBA 6, HBD 0, PSA 81.62, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)cc1
InChIKey: BJACFZCSEUDRAZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.57, ALogP 4.86, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5cc[nH]c5c4)c3n2)CC1
InChIKey: FZMQNYVDSIKAGO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.43, ALogP 4.55, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc2[nH]ccc2c2nc3cccc(F)c3c(=O)n12
InChIKey: XUWNJSIFMUTIRM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.57, ALogP 4.15, HBA 8, HBD 2, PSA 90.79, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: FLTJPMCKNUNPRH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.59, ALogP 3.06, HBA 9, HBD 4, PSA 141.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: KKPGTCOUMOPLRX-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 46061.5 nM (pChEMBL 4.340000152587891)
Descriptors: MW 520.62, ALogP 3.45, HBA 9, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
InChIKey: YNSCKPCDFIDINW-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Displacement of BODIPY TR-ADP from bovine GRK1 (1 to 535 residues) preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.67, ALogP 4.19, HBA 9, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccnc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: AQMKAWXXYOROQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.58, ALogP 2.79, HBA 9, HBD 4, PSA 154.39, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: KTQGBACJIGNCAB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.57, ALogP 3.15, HBA 8, HBD 4, PSA 127.51, QED 0.3
Compound (SMILES): COc1cc(C)c(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FUOIPYSAZWJAPO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: LQRGRVAYEDLPTG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.54, ALogP 4.02, HBA 8, HBD 4, PSA 130.42, QED 0.23