lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor in human WM115 cells assessed as inhibition of cell adhesion to vitronectin after 0.5 hr by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to soluble truncated human recombinant Fc-tagged alphaVbeta3 and integrins were expressed in HEK293T cells after 2 hrs by competition ELISA-like assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 79000.5 nM (pChEMBL 4.099999904632568)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 971.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin after 1 hr by ELISA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to alphaVbeta5 integrin (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta5 (unknown origin) expressed in HT-29 cells assessed as reduction in cell adhesion to vitronectin after 2 hrs by MTT assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin in human SKOV3 cells assessed as inhibition of cell adhesion to fibrinogen measured after 2 hrs by MTT assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alphavbeta5 integrin receptor-mediated cell adhesion to vitronectin in human HT-29 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human recombinant integrin alphavbeta3 incubated for 1 hr by ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant integrin alpha5beta1 incubated for 1 hr by ELISA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-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 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: LTGPPWQSUYQXOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.89, ALogP 4.65, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C)c2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
InChIKey: RTYOJEHILRDOMQ-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 MCF7 cell line
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 668.36, ALogP 6.13, HBA 5, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)c1cc2cc(OCCN3CCCCC3)ccc2[nH]1
InChIKey: BRDQVEHZQIWFSM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.47, ALogP 4.88, HBA 3, HBD 2, PSA 61.12, QED 0.45
Compound (SMILES): O=C(CN1C(=O)[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: OERHYLYOHLZSHW-OHCBOFHFSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 644.99, ALogP 3.91, HBA 8, HBD 3, PSA 146.63, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: LVQVVZGJHOKXKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: GDWBWUCRKAYOMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: YMCDAGKBVRZKSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.46, ALogP 3.87, HBA 3, HBD 0, PSA 61.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2ccccc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: XMDQSAJIVSKCKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.6, ALogP 6.82, HBA 2, HBD 0, PSA 37.38, QED 0.3
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1N)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCN1CCOCC1
InChIKey: LQZUTIMEANELKZ-DFXYEROKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 MCF7 cell line
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 591.54, ALogP 5.57, HBA 5, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIKey: DHRWPORNZCWGED-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIKey: AUTFAIZVENWKKX-PIYFJZFMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: LNZXFOJVAULXCD-VFWKQFFXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.42, ALogP 1.07, HBA 5, HBD 2, PSA 100.15, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: KZFVFCHVBDNYPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.46, ALogP 8.1, HBA 3, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O
InChIKey: MPDKXLYYEUYUHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 574.52, ALogP 8.88, HBA 3, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): Cc1cc(OCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)ccc1OCC(=O)O
InChIKey: UDWOWKJZJXETKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.5, ALogP 6.37, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(Cl)cccc4[nH]3)cc2c1
InChIKey: JARCTNGBOAVXHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(Cl)ccc4[nH]3)cc2c1
InChIKey: MISKUTOJNDSZDB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(Cl)cc4[nH]3)cc2c1
InChIKey: KIMDGYAOGPHBKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: OSJPWEILZQFNPI-UNOMPAQXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.3, ALogP 5.03, HBA 3, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C2=O)cc1C
InChIKey: GCEFTTIUEIKKPW-UNOMPAQXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.87, ALogP 4.99, HBA 3, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cccc(Cl)c4[nH]3)cc2c1
InChIKey: MPXKBDLMPUHSQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(Br)ccc4[nH]3)cc2c1
InChIKey: IKOZIAJRQVLANS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.22, ALogP 4.65, HBA 2, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): C=COc1cncc(N2CCNCC2)c1
InChIKey: VBUZMQUXIQZALI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 205.26, ALogP 1.01, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1cc(N2CCNCC2)cnc1Br
InChIKey: CHQFGLQUINKUJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 272.15, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): Clc1ncc(N2CCNCC2)cc1Br
InChIKey: SKKUGGANPAFLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.56, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ncc(N2CCNCC2)cc1Cl
InChIKey: HUWNZEJJGRGXTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C/C=C\Oc1cncc(N2CCCNCC2)c1
InChIKey: GQUWFILFBVDMRP-WAPJZHGLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 233.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl
InChIKey: OWYKAFABUYXQLE-JTQLQIEISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human polymerase beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.78, ALogP 1.47, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YMFRPPUSWRHMPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.58, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: ZKICTBITKAPJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(Oc3ccccc3)ccc2[nH]1
InChIKey: XSKBJPGCRXDUEV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 5.67, HBA 2, HBD 2, PSA 57.88, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2
InChIKey: WMFFHUYJLJSDEU-XGICHPGQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.09, ALogP 3.24, HBA 4, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(F)cccc4[nH]3)cc2c1
InChIKey: NQWPCNQKYBJRMR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc2c1
InChIKey: LUNUZJNEQKNMPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(F)cc4[nH]3)cc2c1
InChIKey: FJBANOPOXKQFDJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: DPYLEKBKWLHONZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc12
InChIKey: CJUIAVLIOOCWIE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.31, ALogP 4.33, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)[nH]c2c1
InChIKey: XCPCFSFGYSRNGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 67.11, QED 0.37
Compound (SMILES): CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: KNURBYIANGVDEG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XQNARHBXPKVMJL-LROBGIAVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 605.57, ALogP 3.73, HBA 10, HBD 3, PSA 179.65, QED 0.2
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: NELMVDCGAWGQEN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.41, ALogP 5.6, HBA 2, HBD 2, PSA 57.88, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3c(c4cc(S(C)(=O)=O)cc(Br)c42)CCC3CC(=O)O)cc1
InChIKey: NNSKWXISEYXEEY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 518.47, ALogP 5.66, HBA 4, HBD 1, PSA 76.37, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIKey: DHRWPORNZCWGED-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52