lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2nc(CN3CCCCC3)co2)ccc1OCCCN1CCCCC1
InChIKey: YYPOEZFZFUOKGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 383.54, ALogP 4.58, HBA 5, HBD 0, PSA 41.74, QED 0.62
Compound (SMILES): c1cc(-c2nc(CN3CCCCC3)co2)ccc1O[C@H]1C[C@H](N2CCCCC2)C1
InChIKey: YYTUUMMLIAARDY-AFARHQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 395.55, ALogP 4.72, HBA 5, HBD 0, PSA 41.74, QED 0.71
Compound (SMILES): COC(=O)c1oc(-c2ccc(O[C@H]3C[C@H](N4CCCCC4)C3)cc2)nc1C
InChIKey: HLHCBXACXOAEIP-SAABIXHNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.45, ALogP 3.83, HBA 6, HBD 0, PSA 64.8, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nonc1-c1ccc(Cl)cc1
InChIKey: OGXWFXNXPRYIPS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HCT 116 cells co-transfected with pSTAT3-TA-Luc after 24 hrs by dual luciferase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.73, ALogP 5.05, HBA 4, HBD 2, PSA 80.05, QED 0.66
Compound (SMILES): COc1cccc(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: ZMRKJULMXIOLJI-BQYQJAHWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: CGXNGPNYZHFKKZ-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ZJNSWWZMUSVXEE-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2OC)c(OC)c1
InChIKey: NHISCQWITMLYLN-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIKey: MIGZPDXSSYXRKK-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1
InChIKey: ANFYUMALROLFEQ-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIKey: NAQNOQDDHDVJDK-VQHVLOKHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)ccc(OC)c2OC)c(OC)c1
InChIKey: ICYLAFWPNFMVMB-VQHVLOKHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): O=C(CCCCc1ccccc1)c1ccc(O)cc1
InChIKey: KSEYGHLWXBKNOX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.33, ALogP 3.99, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1OC)C(O)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIKey: RATMHCJTVBHJSU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 365.39, ALogP 3.69, HBA 6, HBD 1, PSA 60.39, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)/C=C/[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AFPWBOKCDLNBEU-BZPLFBESSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 827.28, ALogP 12.05, HBA 7, HBD 3, PSA 105.45, QED 0.05
Compound (SMILES): O=C1C2(CCCC13CC3c1ccc(F)cc1)CC2c1ccc(F)cc1
InChIKey: JCDLEAKSDWPKHB-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of nick joining activity of human DNA ligase 1 using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 338.4, ALogP 5.37, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): O=C1C2(CCCC13CC3c1ccc(Cl)cc1)CC2c1ccc(Cl)cc1
InChIKey: IJLAVLPQDXPNGS-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of nick joining activity of human DNA ligase 1 using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 371.31, ALogP 6.39, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C1C2(CCCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1
InChIKey: CBKOWWYSFWJLEV-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of nick joining activity of human DNA ligase 1 using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 460.21, ALogP 6.61, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CCC(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: QUNRCMDAJDSMHO-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 228.29, ALogP 0.29, HBA 3, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): CCN(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: OFFZJNNHEYMLGF-JGVFFNPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.28, ALogP -0.21, HBA 3, HBD 2, PSA 86.87, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: NDPDHIAURPITPI-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 257.33, ALogP 0.57, HBA 3, HBD 2, PSA 86.87, QED 0.75
Compound (SMILES): CCN(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C
InChIKey: AKRSNNDSRNCUEU-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.31, ALogP 0.18, HBA 3, HBD 2, PSA 86.87, QED 0.74
Compound (SMILES): CC(C)N(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C
InChIKey: CZTJOICKHOKDTE-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.33, ALogP 0.57, HBA 3, HBD 2, PSA 86.87, QED 0.77
Compound (SMILES): CC(C)N(CCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: XFBBEYLGPGBWCF-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 259.31, ALogP -0.85, HBA 4, HBD 3, PSA 107.1, QED 0.61
Compound (SMILES): CC(C)N(CCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: JUAYSCHGXJCZSP-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.34, ALogP 0.03, HBA 4, HBD 3, PSA 124.17, QED 0.64
Compound (SMILES): CC(C)N(CCN)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: GTDLKQUQGKJYKE-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 258.32, ALogP -0.88, HBA 4, HBD 3, PSA 112.89, QED 0.61
Compound (SMILES): CCN(C(=O)N1C[C@H](C(=O)O)[C@H](NC(=N)N)C1)C(C)C
InChIKey: SCAVHYYAVOPFKI-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 285.35, ALogP -0.3, HBA 3, HBD 4, PSA 122.75, QED 0.42
Compound (SMILES): CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(C)=O)C(C)C
InChIKey: JBKVLWJMPUZUCI-SRVKXCTJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.39, ALogP -0.31, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): CCC(=O)NC[C@H]1[C@@H](C(=O)O)[C@@H](N)CN1C(=O)N(CC)C(C)C
InChIKey: ZTZVWOVEXQYKFM-GVXVVHGQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 0.08, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): C=CC(=O)NC[C@H]1[C@@H](C(=O)O)[C@@H](N)CN1C(=O)N(CC)C(C)C
InChIKey: NTTIBKWOUCRKNY-GVXVVHGQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 326.4, ALogP -0.15, HBA 4, HBD 3, PSA 115.97, QED 0.59
Compound (SMILES): CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(=O)C(F)(F)F)C(C)C
InChIKey: GMJVHVPBWHAYQO-GUBZILKMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.36, ALogP 0.23, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: HUWOQMHHYBZBHT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.37, ALogP 2.09, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): CNC(=O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: SOWVATSHDQTRGB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.42, ALogP 1.75, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCCC2)CC1
InChIKey: SGNHHWYJSNDIJO-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCCN1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: MNLJIFWBXIOWCU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: HAVOXMNDHBXLII-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.22, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CNC1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: YCILHTXBJHHQPN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.2, ALogP 2.27, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCC2)CC1
InChIKey: GCJYVGIYOVBYAP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3cccc(Br)c3)CC2)CCCC1
InChIKey: AHBCBXCHPAFDOS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.3, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1
InChIKey: DMTAZQLWSAVWLK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.25, ALogP 2.93, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: NKIPRTCLKNFPJA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 351.29, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(C2CCCC2)CC1
InChIKey: CMHLAFHDOZDURO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)C1
InChIKey: WZTOWEDWHDTGCA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCCC(N2CCCC2)CC1
InChIKey: VQSUXYBFQBCSFZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NQDLGKLGNFOSMF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.32, ALogP 2.7, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Brc1cccc(CN2CCC(N3CCCC3)CC2)c1
InChIKey: WLMSFHDPXYRSCN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 323.28, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: STHQIBGQAPCMPT-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.31, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCC(N3CCCC3)CC2)cc1
InChIKey: PVVQAHIHFYTBOQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.48, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain1 expressed in BL21(DE3) cells by isothermal calorimetry
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)C2
InChIKey: GLBUSOXIXYZDKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.45, ALogP 4.23, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: RGBDJIINQPHOOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.42, ALogP 3.46, HBA 5, HBD 0, PSA 63.41, QED 0.77
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: URCUYFLFCCQWGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 383.42, ALogP 3.89, HBA 6, HBD 0, PSA 72.37, QED 0.68
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)CC2=O
InChIKey: RXIUGRLQOGTTNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.45, ALogP 4.23, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): Cc1nc2c(o1)CC(CN1CC=C(c3c[nH]c4cc(F)ccc34)CC1)CC2=O
InChIKey: UKBFTRTZQMOGIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 379.44, ALogP 4.14, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: ASPNRCULKZYCHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.57, ALogP 4.22, HBA 6, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: LFHRZNSXQMBPEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.57, ALogP 4.65, HBA 7, HBD 0, PSA 62.47, QED 0.57
Compound (SMILES): O=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: GYWXJONOYHIRDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.6, ALogP 4.99, HBA 5, HBD 1, PSA 52.23, QED 0.61
Compound (SMILES): O=C1CC(CN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: IPDRYXQVFVABAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.58, ALogP 4.9, HBA 5, HBD 1, PSA 52.23, QED 0.61
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2-c2cnccn2)CC1
InChIKey: KNKTYPKEJWBTHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 467.96, ALogP 3.37, HBA 8, HBD 1, PSA 93.81, QED 0.42
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc4[nH]ccc4c3)sc12
InChIKey: KTXXTAMHYVKIKC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 444.52, ALogP 3.29, HBA 6, HBD 2, PSA 88.37, QED 0.44
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccncc3)sc12
InChIKey: KZDJEUUOOISTHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.47, ALogP 2.2, HBA 7, HBD 1, PSA 85.47, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)c2cn3c(=O)n(Cc4ccccc4)c(=O)c(C)c3s2)cc1
InChIKey: PIJOIBMLUGHWEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.51, ALogP 3.12, HBA 6, HBD 1, PSA 72.58, QED 0.54
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc4nsnc4c3)sc12
InChIKey: JHGDJTAYURVRBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 463.54, ALogP 2.81, HBA 9, HBD 1, PSA 98.36, QED 0.43
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3cccnc3)sc12
InChIKey: PDVLAYRROWUZQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.47, ALogP 2.2, HBA 7, HBD 1, PSA 85.47, QED 0.55
Compound (SMILES): COc1cc(CNC(=O)c2cn3c(=O)n(Cc4ccccc4)c(=O)c(C)c3s2)ccn1
InChIKey: YNURNKHUOKGJKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.49, ALogP 2.21, HBA 8, HBD 1, PSA 94.7, QED 0.5
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccccc3)sc12
InChIKey: HKIUSPTWBXDTFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.48, ALogP 2.81, HBA 6, HBD 1, PSA 72.58, QED 0.55
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12
InChIKey: LTAAZSNGZSIZQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.47, ALogP 2.95, HBA 6, HBD 1, PSA 72.58, QED 0.54
Compound (SMILES): Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(Cl)cc3)sc12
InChIKey: VRIIXYBJLRKPFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.92, ALogP 3.46, HBA 6, HBD 1, PSA 72.58, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2noc(C3COCCO3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: BDCALHIYMZXLRA-NYRJJRHWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.49, ALogP 1.51, HBA 12, HBD 0, PSA 135.55, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2noc(C(C)(C)O)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: YSEGETUQPPSDLC-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.48, ALogP 1.65, HBA 11, HBD 1, PSA 137.32, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: PYMAMRCIPWXUOA-RBFZIWAESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.46, ALogP 2.69, HBA 9, HBD 0, PSA 113.7, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: GFSWORTTYOAWML-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.43, ALogP 2.3, HBA 9, HBD 0, PSA 113.7, QED 0.64
Compound (SMILES): CC(C)C1(OC(=O)N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)COC1
InChIKey: DDYCBJGOQOUBLC-QGZVFWFLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.52, ALogP 2.39, HBA 9, HBD 0, PSA 113.7, QED 0.65
Compound (SMILES): CCC1(OC(=O)N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)COC1
InChIKey: VIHHDUZIXQQMCS-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.49, ALogP 2.15, HBA 9, HBD 0, PSA 113.7, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C)COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: HTHOBZGXJWTDBR-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.46, ALogP 1.76, HBA 9, HBD 0, PSA 113.7, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)OC2CCOCC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UYNRXHLOVGNPCH-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.49, ALogP 2.15, HBA 9, HBD 0, PSA 113.7, QED 0.69
Compound (SMILES): C[C@@H]1CN(C(=O)O[C@@H]2CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: ZUDZPIGJFSGJEW-CRAIPNDOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.46, ALogP 1.76, HBA 9, HBD 0, PSA 113.7, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)O[C@H]2CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: ZUDZPIGJFSGJEW-QAPCUYQASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.46, ALogP 1.76, HBA 9, HBD 0, PSA 113.7, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)OC2COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JMXBXZHTVIADJO-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 1.37, HBA 9, HBD 0, PSA 113.7, QED 0.72
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(C2CC2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: KNGBIZSIVMXNBD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.95, ALogP 4.59, HBA 4, HBD 2, PSA 63.13, QED 0.35
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(C2CC2)n(-c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: GDWOVFFKRHZJKH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.4, ALogP 4.7, HBA 4, HBD 2, PSA 63.13, QED 0.32
Compound (SMILES): Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12
InChIKey: ZFYQBPVMECJUBO-GXHLCREISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2/biotinylated p53 peptide interaction (unknown origin) by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.9, ALogP 2.51, HBA 5, HBD 5, PSA 134.76, QED 0.24
Compound (SMILES): CN(C)CCCN(C)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(Cc3ccc(Cl)cc3)ncn2-c2ccccc2)C1
InChIKey: ZOCJVKXBNHCCQK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant MDM2 (aminoacid residues 18 to 111) expressed in Escherichia coli BL21(DE3) RIL cells assessed as disruption of MDM2/fluorescent p53-derived P4 peptide interaction by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 629.64, ALogP 7.02, HBA 5, HBD 1, PSA 60.4, QED 0.18
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: GRPUGDNPNSIBGT-FDAWAROLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.6, ALogP 5.16, HBA 8, HBD 3, PSA 113.88, QED 0.18
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)cc1
InChIKey: WAUFGNCNZVAMDA-FMFFXOCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 550.66, ALogP 5.94, HBA 8, HBD 3, PSA 113.88, QED 0.14
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: COXUWUFDUXATHC-BIZUNTBRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 536.63, ALogP 5.55, HBA 8, HBD 3, PSA 113.88, QED 0.12
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: CIOXXYOXGNMAOW-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.67, ALogP 6.09, HBA 8, HBD 3, PSA 113.88, QED 0.15
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: NWNMVKAPUWLKJV-FMFFXOCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 548.64, ALogP 5.7, HBA 8, HBD 3, PSA 113.88, QED 0.16
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: DKXNGEZUOBKLSD-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 578.67, ALogP 5.32, HBA 9, HBD 3, PSA 123.11, QED 0.11
Compound (SMILES): CCN(CC)CCOc1ccc(C)c(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)c1
InChIKey: JPGKIVLPBZXCEB-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 564.68, ALogP 6.25, HBA 8, HBD 3, PSA 113.88, QED 0.13
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCCN(C)C)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: IEYNATCRRJSZQE-FMFFXOCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 550.66, ALogP 5.86, HBA 8, HBD 3, PSA 113.88, QED 0.11
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCCC4)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: LQRWGNUFBIFEKD-FADJLKOXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 576.69, ALogP 6.39, HBA 8, HBD 3, PSA 113.88, QED 0.14
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCC4)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: FQCYGORZADKSSD-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 562.67, ALogP 6, HBA 8, HBD 3, PSA 113.88, QED 0.15
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: JUULLZOYILZTBT-UBBRYJJRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of calcein-AM efflux after 30 mins by flow cytometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 654.74, ALogP 3.08, HBA 16, HBD 4, PSA 215.9, QED 0.12
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: SRQYGCFPSZBXOJ-ZLSIYFNSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of calcein-AM efflux after 30 mins by flow cytometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 696.82, ALogP 4.25, HBA 16, HBD 4, PSA 215.9, QED 0.07
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: PWPAWKDESHZZDQ-YWUUFRFPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of calcein-AM efflux after 30 mins by flow cytometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 724.87, ALogP 5.03, HBA 16, HBD 4, PSA 215.9, QED 0.06
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: FNRSGOVCRWQSMA-ZBVBGGFBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of calcein-AM efflux after 30 mins by flow cytometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 738.9, ALogP 5.42, HBA 16, HBD 4, PSA 215.9, QED 0.05
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: OBBWISLGLZRWIF-HHGOQMMWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of calcein-AM efflux after 30 mins by flow cytometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 766.95, ALogP 6.2, HBA 16, HBD 4, PSA 215.9, QED 0.04
Compound (SMILES): O=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
InChIKey: DJBPAGGSUSAEKT-RPBOFIJWSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans ATCC 90028 NMT using GLTISKLFRR-NH2 as substrate assessed as reduction in [3H]-myristoylated peptide reaction product formation preincubated with substrate for 10 mins followed by enzyme addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 526.71, ALogP 6.87, HBA 5, HBD 3, PSA 83.12, QED 0.25
Compound (SMILES): O=C(CCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZCBWMOKKDHIHIF-ULOZQBBYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 398.5, ALogP -1.37, HBA 7, HBD 7, PSA 142.28, QED 0.27
Compound (SMILES): O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZCBWMOKKDHIHIF-YVCMGZFQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.5, ALogP -1.37, HBA 7, HBD 7, PSA 142.28, QED 0.27
Compound (SMILES): N#Cc1cccc(C(=O)OC2C=CC(n3ccc(=O)[nH]c3=O)C2)c1
InChIKey: WIDICYWAQKQBGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 1.13, HBA 6, HBD 1, PSA 104.95, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)[nH]c3=O)C2)c1
InChIKey: MKFDSMCDCMFJSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 1.88, HBA 5, HBD 1, PSA 81.16, QED 0.69
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)[nH]c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIKey: OHNAGFMKBFJYRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.19, ALogP 2.57, HBA 5, HBD 1, PSA 81.16, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1
InChIKey: BIBUUNCPTIDUEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 402.45, ALogP 2.71, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1
InChIKey: BHOHZAJELIFDIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 3.1, HBA 6, HBD 0, PSA 70.3, QED 0.44
Compound (SMILES): N#Cc1cccc(C(=O)OC2C=CC(n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1
InChIKey: NXVPEYCVUYUXLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.43, ALogP 2.66, HBA 7, HBD 0, PSA 94.09, QED 0.47