lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2cccc(Cl)c2)cc1
InChIKey: GBHWTEZJSBLOAL-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 462.89, ALogP 4.4, HBA 5, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1
InChIKey: RAPFNKQEYLFHSP-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.89, ALogP 4.4, HBA 5, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]2ON1c1ccc(C)cc1
InChIKey: OZPANXCBIKYZJP-VJBWXMMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccc(C)cc2)c1
InChIKey: LXGHDKALMPGMCW-VJBWXMMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccc(C)cc2)cc1
InChIKey: AZMMBQCCOVAAAZ-VJBWXMMDSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE activity in rat plasma using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIKey: JEWQAIMVHGVUFX-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 473.44, ALogP 3.65, HBA 7, HBD 1, PSA 130.29, QED 0.34
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LJRHRQJKHBSLBJ-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 473.44, ALogP 3.65, HBA 7, HBD 1, PSA 130.29, QED 0.34
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1
InChIKey: GGMRDPNNDBIXGV-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 414.42, ALogP 3.44, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1
InChIKey: IGHQWAOCZPVUMZ-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 430.42, ALogP 3.14, HBA 6, HBD 2, PSA 107.38, QED 0.61
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(O)cc3)C2=O)cc1
InChIKey: JCOYCMOSSRINSX-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.42, ALogP 3.14, HBA 6, HBD 2, PSA 107.38, QED 0.61
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3Cl)C2=O)cc1
InChIKey: FWEQFXQLNOGMMH-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 448.86, ALogP 4.09, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Cl)c3)C2=O)cc1
InChIKey: INVLDSPBXHKBRN-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.86, ALogP 4.09, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1
InChIKey: OZXKQYZJZZAGQB-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.86, ALogP 4.09, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIKey: UZQXSLFMIBBIJF-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 444.44, ALogP 3.44, HBA 6, HBD 1, PSA 96.38, QED 0.6
Compound (SMILES): COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1
InChIKey: CEGXWHBGBGQDIW-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 444.44, ALogP 3.44, HBA 6, HBD 1, PSA 96.38, QED 0.6
Compound (SMILES): COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIKey: HCTQTECZEUHBBS-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.44, ALogP 3.44, HBA 6, HBD 1, PSA 96.38, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: HNKPRGDXLNUTBD-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.41, ALogP 3.34, HBA 7, HBD 1, PSA 130.29, QED 0.35
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIKey: JHJNVTSDQNNSQN-PCCBWWKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.41, ALogP 3.34, HBA 7, HBD 1, PSA 130.29, QED 0.35
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1
InChIKey: ZZGCBRWNLYUIBM-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 428.44, ALogP 3.74, HBA 5, HBD 1, PSA 87.15, QED 0.64
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2O)cc1
InChIKey: VPIWDPCMACYVBQ-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.44, ALogP 3.45, HBA 6, HBD 2, PSA 107.38, QED 0.59
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc(O)cc2)cc1
InChIKey: VEEJKPSQNNEMBP-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 444.44, ALogP 3.45, HBA 6, HBD 2, PSA 107.38, QED 0.59
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2Cl)cc1
InChIKey: ZKXHKWNPPJVGLA-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.89, ALogP 4.4, HBA 5, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2cccc(Cl)c2)cc1
InChIKey: GBHWTEZJSBLOAL-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.89, ALogP 4.4, HBA 5, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1
InChIKey: RAPFNKQEYLFHSP-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 462.89, ALogP 4.4, HBA 5, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]2ON1c1ccc(C)cc1
InChIKey: OZPANXCBIKYZJP-RJGXRXQPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccc(C)cc2)c1
InChIKey: LXGHDKALMPGMCW-RJGXRXQPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccc(C)cc2)cc1
InChIKey: AZMMBQCCOVAAAZ-RJGXRXQPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIKey: JEWQAIMVHGVUFX-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.44, ALogP 3.65, HBA 7, HBD 1, PSA 130.29, QED 0.34
Compound (SMILES): Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LJRHRQJKHBSLBJ-FDFHNCONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.44, ALogP 3.65, HBA 7, HBD 1, PSA 130.29, QED 0.34
Compound (SMILES): Clc1cc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)ccn1
InChIKey: FMQXAKIGOZZDAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): Clc1cc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CC3)o2)ccn1
InChIKey: HEACMNRMWPGIPI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: NOTVTROJVYACLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: BAAOVUUNXIWPLB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): c1cc(-c2noc(C3CCCCC3)n2)ccn1
InChIKey: XXTHMVRJMJIERU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): c1cc(-c2nnc(C3CCCCC3)o2)ccn1
InChIKey: QIZIZVBSJUAZHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: VOXSTMJILMNHJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: RAWYQCOIQXDLOF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: WGBCFLGICXGBGM-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.41, ALogP 2.62, HBA 5, HBD 1, PSA 92.71, QED 0.44
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: GNYSEVAVKFKYBS-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.4, ALogP 2.76, HBA 5, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: HSDLUAXHXJBERN-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.39, ALogP 2.99, HBA 3, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): CC(O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIKey: JFAMDMWBNSKMDL-FBMWCMRBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.46, ALogP 2.77, HBA 4, HBD 2, PSA 69.8, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIKey: LGJQWKHWEYDQLF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 419.45, ALogP 2.92, HBA 4, HBD 1, PSA 66.64, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LSAFQWBPTMDWDR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 453.51, ALogP 4.38, HBA 3, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIKey: LTYBWJDVOQLBCU-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.42, ALogP 2.58, HBA 4, HBD 1, PSA 73.36, QED 0.78
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIKey: FBUIQDNORXDEME-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 402.42, ALogP 2.58, HBA 4, HBD 1, PSA 73.36, QED 0.78
Compound (SMILES): COc1cc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc(OC)c1
InChIKey: IXOVOLHUJGNKTH-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 451.49, ALogP 2.73, HBA 5, HBD 1, PSA 68.03, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: WHSWXRARWQGRHT-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 503.52, ALogP 4.58, HBA 3, HBD 1, PSA 49.57, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: PZADYECUTZNBBF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.42, ALogP 2.35, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RABCMFOALSUEDW-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.41, ALogP 2.49, HBA 3, HBD 1, PSA 66.64, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XAXKWKHCLDUGSC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.42, ALogP 2.05, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: BNVVNCVXADUCNT-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.42, ALogP 3.25, HBA 4, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: WEOYJEAONRLZTP-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 473.42, ALogP 3.37, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: TXDCCDZUBCMPHL-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.5, ALogP 1, HBA 5, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: OJEKLVGMWTUETI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 449.43, ALogP 2.05, HBA 4, HBD 2, PSA 103.94, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LJDGJZNBWICGDO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 449.43, ALogP 2.05, HBA 4, HBD 2, PSA 103.94, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)cc2)CC1
InChIKey: PQBMPUQYJGLDHI-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.57, ALogP 2.1, HBA 5, HBD 1, PSA 73.12, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: POQDQSJQJUYYFO-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.38, ALogP 1.94, HBA 4, HBD 1, PSA 79.78, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: DBNLZKRVUWELBR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.47, ALogP 2.9, HBA 4, HBD 1, PSA 79.53, QED 0.6
Compound (SMILES): COc1cccc2cc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)oc12
InChIKey: NQGZMSIGTNYNPY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.47, ALogP 3.1, HBA 5, HBD 1, PSA 89.01, QED 0.55
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: IKIBXUIGRIGPHW-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.41, ALogP 1.74, HBA 4, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cnccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: KIPLUCTYVDTOEK-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 407.4, ALogP 1.14, HBA 5, HBD 1, PSA 92.42, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(O)nc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: ZTRSDLKYDRFWKC-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.41, ALogP 1.45, HBA 5, HBD 2, PSA 99.76, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc(O)c3cccc(O)c3n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: KTOZHKKTQSOMAC-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.47, ALogP 2.31, HBA 6, HBD 3, PSA 119.99, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XHDHRXFKIUFVFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.51, ALogP 3.56, HBA 4, HBD 1, PSA 66.64, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc2ccccc21
InChIKey: PGJBNBOMGATLCI-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.48, ALogP 2.84, HBA 4, HBD 1, PSA 71.57, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LPGHTFZPBWNCQD-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.44, ALogP 3.09, HBA 4, HBD 1, PSA 79.78, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3cccnc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: HCHGXASNLUUZHY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.46, ALogP 2.29, HBA 5, HBD 1, PSA 92.42, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LYEAZYRBSQPWTL-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.85, ALogP 2.4, HBA 4, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccc(F)cc3)n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CEUHNJVXCHXXJT-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.5, ALogP 3.55, HBA 4, HBD 1, PSA 79.53, QED 0.41
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(F)n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: PPIGYAGFDCPTMR-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 113.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 424.4, ALogP 1.88, HBA 4, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ncc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: WYWZPDHSEZKBIB-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.39, ALogP 2.02, HBA 4, HBD 1, PSA 79.53, QED 0.57
Compound (SMILES): COc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: HVRGJRGBUWZYHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.69
Compound (SMILES): CCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: OLDRRRUEILCXFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.64
Compound (SMILES): FCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YKXFXEOJQBAIMD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.6
Compound (SMILES): CCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: HVVVTQSQFNLSFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 378.52, ALogP 4.93, HBA 4, HBD 0, PSA 28.85, QED 0.58
Compound (SMILES): FCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MWBQHNRWHJVRDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 396.51, ALogP 4.88, HBA 4, HBD 0, PSA 28.85, QED 0.51
Compound (SMILES): c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: AGMZWJCXRAGFQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)no1
InChIKey: NTAOBVMXNYILGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 347.38, ALogP 2.61, HBA 6, HBD 1, PSA 87.91, QED 0.6
Compound (SMILES): CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nnc(-c2ccccc2)o1
InChIKey: CNKRAVWROKIBKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 347.38, ALogP 2.61, HBA 6, HBD 1, PSA 87.91, QED 0.6
Compound (SMILES): c1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1
InChIKey: OEVPZSJMMLLGBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.5, ALogP 3.66, HBA 7, HBD 0, PSA 58.29, QED 0.52
Compound (SMILES): c1ccc(-c2nnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1
InChIKey: QWZHDOMIJYSQJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.5, ALogP 3.66, HBA 7, HBD 0, PSA 58.29, QED 0.52
Compound (SMILES): C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1
InChIKey: HSADFLSLBBDMSW-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 382.81, ALogP 3.72, HBA 8, HBD 0, PSA 91.75, QED 0.52
Compound (SMILES): C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1
InChIKey: HJXIESFCFQISSC-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 382.81, ALogP 3.72, HBA 8, HBD 0, PSA 91.75, QED 0.52
Compound (SMILES): c1cncc(-c2ccc(-c3noc(C4CN5CCC4CC5)n3)o2)c1
InChIKey: HAFBPVOPBRQKOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.37, ALogP 3.2, HBA 6, HBD 0, PSA 68.19, QED 0.74
Compound (SMILES): c1cncc(-c2ccc(-c3nnc(C4CN5CCC4CC5)o3)o2)c1
InChIKey: UJAGUKYONYCFSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 3.2, HBA 6, HBD 0, PSA 68.19, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)n2)CC1
InChIKey: XLRANLHGLPKJGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 368.8, ALogP 2.8, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1
InChIKey: UZAQSDGSKBVQJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 368.8, ALogP 2.8, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1
InChIKey: PXVXEGDGVZWKNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 350.81, ALogP 2.66, HBA 6, HBD 0, PSA 71.7, QED 0.84
Compound (SMILES): c1ccc(-c2noc(-c3ccccc3)n2)cc1
InChIKey: VIZNDSYPXQJMCM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 222.25, ALogP 3.4, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCCCCC(O)/C=C\C=C/CCCCCCCC(=O)O
InChIKey: HNICUWMFWZBIFP-YUKZMVOFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.45, ALogP 4.86, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/C=C/C(=O)c3cc(Cl)ccc3O)cc2)cc1)C(=O)O
InChIKey: UXQJTPBYVFDDEK-NTUHNPAUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.94, ALogP 5.81, HBA 5, HBD 2, PSA 93.06, QED 0.28
Compound (SMILES): CC(C)(C)n1ncc2c(N)ncnc21.Cl
InChIKey: MOBCGJBYDIKCCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.24, ALogP 1.16, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cl.Nc1ncnc2c1cnn2CC1CCNCC1
InChIKey: AXFSOFSGURTDEZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.29, ALogP 0.41, HBA 6, HBD 2, PSA 81.65, QED 0.78
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21.Cl
InChIKey: ATOWXIKWANBRDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccccc1)nn2CC1CCNCC1
InChIKey: CONOCNYIEJQMLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.08, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): Cc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1.Cl
InChIKey: YNYITIQIMBROLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.34, ALogP 2.96, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Cc1cccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)c1.Cl
InChIKey: XHDWPVLESXYSOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1.Cl
InChIKey: LEGSHNVLBWNVOS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C.Cl
InChIKey: VAMKPLPCRFSNMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.36, ALogP 2.97, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C.Cl
InChIKey: BHTRMJGWVSFYPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 311.39, ALogP 3.15, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C.Cl
InChIKey: UTKFVXJFWPGKIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.39, HBA 7, HBD 2, PSA 90.88, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21.Cl
InChIKey: SZKBSNLOFKVQMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1cc3ccccc3[nH]1)nn2CC1CCNCC1
InChIKey: OUEKOAZCZIWPPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 2.56, HBA 6, HBD 3, PSA 97.44, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21.Cl
InChIKey: BQDKAGLKDWOFAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.79, ALogP 3.79, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1cc3c(Cl)cccc3[nH]1)nn2CC1CCNCC1
InChIKey: YEULQNLZLRNMFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.87, ALogP 3.21, HBA 6, HBD 3, PSA 97.44, QED 0.51
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21.Cl
InChIKey: WJKIDZVHYLGRNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cl.Cn1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc21
InChIKey: JBXLJJTZSKKZQB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.4, ALogP 3.32, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): Cl.Cn1ncc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc21
InChIKey: ISYFTUYMKBJXJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.39, ALogP 2.72, HBA 7, HBD 1, PSA 87.44, QED 0.58
Compound (SMILES): Cl.Cn1ncc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc21
InChIKey: VYVGHZWIVCUNPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 1.96, HBA 8, HBD 2, PSA 99.47, QED 0.58
Compound (SMILES): CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21.Cl
InChIKey: WJDWNNPRGUKBSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 317.4, ALogP 3.73, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21.Cl
InChIKey: LECKCZCTMLIKOG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.42, ALogP 3.91, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): Cl.Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CCNCC1
InChIKey: HJIVGNMYHAHQBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.48, ALogP 3.15, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21.Cl
InChIKey: ISBOCXSEXVECOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 303.37, ALogP 3.81, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21.Cl
InChIKey: WGVLYZALUYSXEH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CCNCC1
InChIKey: XGVDJFBXYOEIKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.23, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21.Cl
InChIKey: UVSIOGUBKMRDHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61