lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LFBAUYQQFKFFCF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 325.5, ALogP 4.82, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MTPGMAOIWNBPSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 241.34, ALogP 2.48, HBA 3, HBD 2, PSA 50.94, QED 0.87
Compound (SMILES): NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LUDRRADCGGTCHH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 255.36, ALogP 2.87, HBA 3, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): COC1(C#CC(C#N)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: MMAOIAFUZKMAOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.47, ALogP 3.61, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: QNPLPYOQHFFYGC-HNAYVOBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.43, ALogP 1.93, HBA 4, HBD 1, PSA 64.79, QED 0.87
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2
InChIKey: XELSLLUJXUXNOB-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.56, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): COC(C#C[C@@]1(OC)CN2CCC1CC2)(c1ccccc1)c1ccccc1
InChIKey: DIYINODUENLYSI-HSZRJFAPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GNGXSMDBVKAQSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 258.37, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NCC1CC1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: GAARSROYUMPZLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 292.38, ALogP 2.49, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): Nc1nc(-c2ccco2)c2ccn(Cc3ccccc3F)c2n1
InChIKey: HFFBFYRTHLQYHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.32, ALogP 3.46, HBA 5, HBD 1, PSA 69.87, QED 0.63
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1
InChIKey: YBIVOYNTSZZZBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 305.34, ALogP 2.91, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CC3CCCCC3)c2n1
InChIKey: OBNVKWPJMAOTMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.36, ALogP 3.25, HBA 6, HBD 1, PSA 82.76, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccnc3)c2n1
InChIKey: HJARLDOLFAIFOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccco3)c2n1
InChIKey: PDHBEXZQMIJQMS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.27, ALogP 2.31, HBA 7, HBD 1, PSA 95.9, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3)c2n1
InChIKey: RPXZQPYMRFTGOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21
InChIKey: KPOOEJJPTYXNTN-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated after telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.51, ALogP 3.54, HBA 3, HBD 2, PSA 78.85, QED 0.41
Compound (SMILES): CNc1nnc(-c2cn3ncnc(Nc4cnc5[nH]c(C)cc5c4)c3c2C(C)C)o1
InChIKey: RFENYOLLCXWBKT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.45, ALogP 3.87, HBA 9, HBD 3, PSA 121.85, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(C3=CCCCC3)c2)CC1
InChIKey: RHAURHVPLMBUOW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Fluorescence Polarization Kinase Assay: The compounds of the present invention are also specific inhibitors of c-Kit. Selection of preferred compounds of Formula I for use as c-Kit inhibitors was performed in the following manner using an in vitro kinase assay to measure inhibition of the isolated kinase domain of the human c-kit receptor in a fluorescence polarization (FP) protocol. The c-kit assay utilized the fluorescein-labeled phosphopeptide and the anti-phosphotyrosine antibody included in the Panvera Phospho-Tyrosine Kinase Kit (Green) supplied by Invitrogen. When c-kit phosphorylated the poly Glu4Tyr, the fluorescein-labeled phosphopeptide was displaced from the anti-phosphotyrosine antibody by the phosphorylated poly Glu4Tyr, thus decreasing the FP value.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.49, ALogP 4.11, HBA 5, HBD 1, PSA 72.51, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(C3=CCOCC3)c2)CC1
InChIKey: VTVVSHJUELMWBZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Fluorescence Polarization Kinase Assay: The compounds of the present invention are also specific inhibitors of c-Kit. Selection of preferred compounds of Formula I for use as c-Kit inhibitors was performed in the following manner using an in vitro kinase assay to measure inhibition of the isolated kinase domain of the human c-kit receptor in a fluorescence polarization (FP) protocol. The c-kit assay utilized the fluorescein-labeled phosphopeptide and the anti-phosphotyrosine antibody included in the Panvera Phospho-Tyrosine Kinase Kit (Green) supplied by Invitrogen. When c-kit phosphorylated the poly Glu4Tyr, the fluorescein-labeled phosphopeptide was displaced from the anti-phosphotyrosine antibody by the phosphorylated poly Glu4Tyr, thus decreasing the FP value.
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 392.46, ALogP 2.96, HBA 6, HBD 1, PSA 81.74, QED 0.86
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2
InChIKey: OIVUQKJVYIDTLN-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.53, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2
InChIKey: XELSLLUJXUXNOB-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 381.56, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cc[nH]c2n1
InChIKey: YOPVCNSOKMOXST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 200.2, ALogP 1.8, HBA 4, HBD 2, PSA 80.73, QED 0.63
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2
InChIKey: OIVUQKJVYIDTLN-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.53, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): Cc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: CCRUZPKJFJCMMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 2726 nM (pChEMBL 5.559999942779541)
Descriptors: MW 333.35, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: FAUUSUIGZZQJGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.39, ALogP 2.91, HBA 7, HBD 1, PSA 89.08, QED 0.6
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: PXAOTHLXABAQIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.4, ALogP 2.6, HBA 5, HBD 2, PSA 80.63, QED 0.72
Compound (SMILES): Nc1nc(-c2ccco2)c2sccc2n1
InChIKey: ARPSUXKIHNZLQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 217.25, ALogP 2.53, HBA 5, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): Nc1nc(-c2ccco2)c2cn[nH]c2n1
InChIKey: YRICNFHNUJTOMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 201.19, ALogP 1.2, HBA 5, HBD 2, PSA 93.62, QED 0.62
Compound (SMILES): C[n+]1cc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21
InChIKey: CTOLNXAGCUTHBW-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated after telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 550.62, ALogP 5.24, HBA 4, HBD 2, PSA 91.74, QED 0.23
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: WYBWTBVGJJOVDM-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.39, ALogP 2.01, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CSc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: QPYVOTKYHJQJIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.42, ALogP 3.57, HBA 7, HBD 1, PSA 85.84, QED 0.44
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: HKERIGVYOINJIO-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.4, ALogP 1.71, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): Nc1nc(-c2cncs2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: JJZYAKKNEYIADW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.4, ALogP 2.29, HBA 8, HBD 2, PSA 111.61, QED 0.59
Compound (SMILES): COc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: JREWZOTXARJEGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.35, ALogP 2.85, HBA 7, HBD 1, PSA 95.07, QED 0.61
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: ARIHYXITNVJHJL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.41, ALogP 3.04, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): Nc1nc(-c2ccccc2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: MNONTGDJIJLFPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.38, ALogP 2.83, HBA 6, HBD 2, PSA 98.72, QED 0.6
Compound (SMILES): Clc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: YLRSPXDEXXKFBG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.83, ALogP 3.38, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): N#Cc1ccc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2c1
InChIKey: WUSVXOWRHCMDHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.07, ALogP 3.7, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): N#Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: BWJOQFMMTKEZGA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.07, ALogP 3.7, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): OCCNc1nc(-c2nccs2)c2sccc2n1
InChIKey: CAQGMMDINLWTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 278.36, ALogP 2.22, HBA 7, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-VIFPVBQESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): OC[C@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-SECBINFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): c1csc(-c2nc(C3CC3)nc3ccsc23)n1
InChIKey: LPCQDRGHQVPEGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 259.36, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: JDGVLPPKIZVIOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 275.4, ALogP 4.11, HBA 5, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CCC(C)SSc1ncc[nH]1
InChIKey: BPBPYQWMFCTCNG-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 188.32, ALogP 2.95, HBA 3, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Cc1cc2cc(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)cnc2[nH]1
InChIKey: OOQXPATWSOGSAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.44, ALogP 4.14, HBA 8, HBD 2, PSA 109.82, QED 0.48
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O
InChIKey: NRIAMXCZWQOQQD-INIZCTEOSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by luminescence method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.34, ALogP 2.33, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: PAYGGRIFYBKVNJ-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.39, ALogP 1.54, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2
InChIKey: DUNLKPYMIRLCRM-IFXJQAMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.45, ALogP 2.28, HBA 5, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2
InChIKey: FYRQVFPRGMKFAC-LAUBAEHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 350.42, ALogP 2.22, HBA 4, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: JMLINUIVZHMJBT-GCZMORHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.39, ALogP 2.05, HBA 5, HBD 2, PSA 73.58, QED 0.89
Compound (SMILES): Nc1nc(-c2cccs2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: DOKVRWZEPDBWPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.41, ALogP 2.89, HBA 7, HBD 2, PSA 98.72, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)n2cnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: MVTLHJQDHDRQHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.37, ALogP 2.73, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3Cl)c2n1
InChIKey: HMUPZJIZTXUIKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.78, ALogP 3.08, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): CN1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccccc12
InChIKey: PPQBKZIRDIWMOB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 319.41, ALogP 3.07, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): Cc1cccc(CNC(=O)n2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: FXGWAOVZUWGRNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.37, ALogP 2.73, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Clc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIKey: SYJAQTIUQWZRLK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 339.83, ALogP 3.38, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIKey: MYTFOQDJGMLDRY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.38, ALogP 2.87, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): COCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: NDNTZQZEYJZCFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.11, ALogP 3.98, HBA 2, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): N#CCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: XLWHANJIWMOALO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.09, ALogP 3.9, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): c1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC21CCNCC1
InChIKey: OMUNCTQJLGEHQC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87 cells after 2 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 305.39, ALogP 2.73, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: KOVDKSVXCYRFIA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.08, ALogP 4.14, HBA 1, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): CC(=O)NCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: DSIACKDHAOYKIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.14, ALogP 3.47, HBA 2, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CS(=O)(=O)Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: BVOGERPEBAZJLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.18, ALogP 3.37, HBA 3, HBD 2, PSA 91.67, QED 0.73
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12
InChIKey: URNMUIDFWOJTPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl by luminescence based kinase assay
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 510.43, ALogP 6.54, HBA 6, HBD 1, PSA 82.99, QED 0.22
Compound (SMILES): CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-AWEZNQCLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 10 mins followed by NADPH addition measured after 20 mins
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: DNCXPYGCTRGWJY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.35, ALogP 2.42, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: QEQDTPMQMKDYJW-FLIBITNWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 358.36, ALogP 3.05, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: LCIMOJQEZXDWTA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.35, ALogP 3.34, HBA 8, HBD 3, PSA 139.51, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1
InChIKey: LBCGZHCUSUIQSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by ATP-based competitive assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIKey: WQYYMPPWOSESOT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as beta-casein level by RKO-cell based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.49, ALogP 2.08, HBA 8, HBD 1, PSA 96.62, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
InChIKey: CBZHOVUXXVXVNO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.06, ALogP 4.68, HBA 6, HBD 4, PSA 127.93, QED 0.22
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NS(=O)(=O)Cc4ccc(Cl)c(Cl)c4)c3)n2)c1
InChIKey: OCBCSZRKQIGAFJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 634.55, ALogP 6.5, HBA 7, HBD 4, PSA 155.75, QED 0.14
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C/C=C\CCC(N)=O
InChIKey: CTSOUSRCWCZQCB-KSANXNSWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.59, ALogP 0.07, HBA 5, HBD 5, PSA 159.49, QED 0.35
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RFGAANHNJBCQAS-LFUPQXEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.64, ALogP 0.41, HBA 6, HBD 6, PSA 179.72, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: BEYDVFUQKWNRPT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.38, ALogP 2.97, HBA 7, HBD 2, PSA 105.82, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: SRUYEOQJIXGTDT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.32, ALogP 2.65, HBA 7, HBD 2, PSA 105.82, QED 0.59
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QHBZVLDXKCSSNW-VQTJNVASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 489.59, ALogP 1.47, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: LVQQMUZNNNCVGV-AREMUKBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 549.69, ALogP 4.07, HBA 6, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)c1
InChIKey: SJDILUBLGOUKNA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 633.03, ALogP 7.57, HBA 6, HBD 5, PSA 150.71, QED 0.12
Compound (SMILES): O=C1NCCN1CCNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: NTUPINFPCXIWMM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 627.56, ALogP 5.1, HBA 7, HBD 4, PSA 145, QED 0.18
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: WFHIMRZMKUCYOZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.45, ALogP 5.7, HBA 6, HBD 3, PSA 112.66, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.64, ALogP 0.71, HBA 5, HBD 5, PSA 159.49, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1
InChIKey: IDSGPTAKWHAXDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 502.52, ALogP 5.06, HBA 7, HBD 2, PSA 122.33, QED 0.31
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Displacement of [3H]menthol from human TRPM8 expressed in HEK293 cell membranes by scintillation counting
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZTZSKHGZPQXQKE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 626.04, ALogP 6.16, HBA 6, HBD 5, PSA 139.96, QED 0.15
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: ZIRQSEOPGSAMHR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.94, ALogP 6.77, HBA 5, HBD 4, PSA 107.62, QED 0.22
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCCc2ccccc21)c1ccsc1
InChIKey: QSSYRFOLGZMPLN-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.44, ALogP 2.94, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc21)c1ccsc1
InChIKey: FYGDANPUVIMKMO-SUMWQHHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.39, ALogP 2.86, HBA 4, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1C=CCCC1)c1ccsc1
InChIKey: KLAPRIKTPASOCO-GXTWGEPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.38, ALogP 2.1, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc2C1)c1ccsc1
InChIKey: QUKVPZYBMYBTQO-FUHWJXTLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 312.44, ALogP 2.55, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccsc1
InChIKey: RGPDAGIHVSVOQP-BDBMTWCYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.41, ALogP 2.38, HBA 4, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-QPPBQGQZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]human urotensin 2 from rat urotensin 2 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: NDECJXFIPXCRJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 491.54, ALogP 5.24, HBA 6, HBD 2, PSA 81.71, QED 0.34
Compound (SMILES): C[N+]1(C)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: OSKIBTUMPHFWJH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.68, ALogP 5.05, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: DYKWWNCEKVABFK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 646.96, ALogP 8.13, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): CN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.Cl.Cl
InChIKey: BTQDJTLGMUWWAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.61, ALogP 4.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: XCUFOYFDVQBJRW-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): C=C(F)CN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: CMSMRUGCRICBLQ-WCQYABFASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 268.36, ALogP 1.91, HBA 3, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C=C(F)CN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: WDJLGAAWPRVZRR-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 312.41, ALogP 1.92, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): C#CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: QRBKUYBUQLQJEH-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 292.4, ALogP 1.07, HBA 4, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): C#CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: BIHDNMFWZMAKEI-WCQYABFASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 248.35, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: WMSHTIRWIOFMAY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(O)cc4)oc3C)cc2)cc1
InChIKey: RIPSACORXYUVGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 532.55, ALogP 5.07, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1
InChIKey: SZQYQVHETQTNHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.55, ALogP 4.55, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PBLNJFVQMUMOJY-JXZOILRNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Binding affinity to human O-GlcNAcase assessed as inhibition constant
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.33, ALogP -0.83, HBA 8, HBD 5, PSA 149.71, QED 0.35
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PUAPBDKIOINQTP-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.6, ALogP 2.5, HBA 6, HBD 0, PSA 79.39, QED 0.59
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1OC2
InChIKey: ZXSGLSUAYLGASU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CN(CCCN(C)CCCC(O)(c1ccccc1)c1ccccc1)CCCC(O)(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: WKQSRKXBSJVAPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 550.79, ALogP 6.67, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: RASOSRDDYBIKOY-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 580.86, ALogP 6.96, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): Cl.Cl.OC(CCCN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VNPBUFXHTACLEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 616.89, ALogP 7.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): COCCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: XTOFIVJPRPHPAF-WCQYABFASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.38, ALogP 1.07, HBA 4, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2ccsc2)C[C@H]1CN)C1CC1
InChIKey: PUKHAHUSCTVYAW-SWLSCSKDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): C#CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: OMTGXKFSSPIPRK-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 1.61, HBA 3, HBD 1, PSA 46.33, QED 0.63
Compound (SMILES): C=CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: RBKMRYYKCJETLF-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.42, ALogP 1.63, HBA 4, HBD 1, PSA 55.56, QED 0.74
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: POGCTVQQHWBYLG-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: WZXRZUIDXQFXGL-LJQANCHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.46, ALogP 3.25, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: OYKLNAZLUWSWNL-XZOQPEGZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.67, ALogP 1.53, HBA 8, HBD 1, PSA 108.85, QED 0.48