lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc(Cl)nn2)cc1
InChIKey: QRHFTBCKZSVPIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.97, ALogP 5.95, HBA 6, HBD 0, PSA 69.9, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)nn4)n3)CC2)cc1
InChIKey: SBKLSSSXSDEAAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.11, ALogP 5.7, HBA 6, HBD 0, PSA 67.15, QED 0.29
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: OCDKGOFASZWZBG-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: FDTJPEFUCCISMT-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 330.43, ALogP 2.46, HBA 5, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: QEULZLVHLYBHJN-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: IFKSLVQLRLKBBZ-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.24
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIKey: QUBIUNUTMJDDEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.95, ALogP 4.74, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccccc2)cc1
InChIKey: PBHRIABKWDJCPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.72, ALogP 6.42, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: YKBZLLVSEVPVRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.77, ALogP 6.97, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccccc3)n2)CC1
InChIKey: AVEKLZWJKSXADB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 4.58, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIKey: HVEDKDPYKOZMSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 6.51, HBA 4, HBD 0, PSA 44.12, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc4ccccc4n3)n2)CC1
InChIKey: IVFLIKKKPPQPPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 5.13, HBA 6, HBD 0, PSA 77.32, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: QKZXDUSJODZOOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-Lipoxygenase expressed in Escherichia coli lysate after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 7.06, HBA 5, HBD 0, PSA 57.01, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-WPVGIGHWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-NLOSWMTRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-KRSGOESDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNCC(O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-KNTRCKAVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNCC(O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-BSYVCWPDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-QLCFTWLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 893.86
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 893.86
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-WPVGIGHWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 795.76
Compound (SMILES): CCCN(CCC)c1cc(N(COC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: BHKGCOKSBGNTIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.94, ALogP 4.76, HBA 7, HBD 0, PSA 55.13, QED 0.44
Compound (SMILES): CCC(CC)Nc1c(C)c(Nc2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: PJNQITGQTBQMIV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.88, ALogP 4.44, HBA 7, HBD 2, PSA 76.37, QED 0.64
Compound (SMILES): CCC(CC)Nc1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: YYBQBSADJQMMBT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.88, ALogP 4.15, HBA 7, HBD 1, PSA 67.58, QED 0.67
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: GTCOOEAGTNEARW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.9, ALogP 4.46, HBA 7, HBD 1, PSA 67.58, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
InChIKey: RPRKVHJASHDEOD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.9, ALogP 4.18, HBA 7, HBD 0, PSA 58.79, QED 0.58
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2nccn12
InChIKey: REMGRHFBTRPVEO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 387.92, ALogP 5.07, HBA 6, HBD 1, PSA 54.69, QED 0.58
Compound (SMILES): CCCN(CCC)c1cc(N(CC)c2ccc(OC)cc2Cl)nc2nccn12
InChIKey: GJPUIJBHCBLJOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.94, ALogP 5.18, HBA 6, HBD 0, PSA 45.9, QED 0.49
Compound (SMILES): CCCN(CCC)c1nc(N(C)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: RAWBLGOCJOLKTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.9, ALogP 4.18, HBA 7, HBD 0, PSA 58.79, QED 0.58
Compound (SMILES): CCC(CC)n1ccc2c(Nc3ccc(OC)cc3Cl)nc3ccnn3c21
InChIKey: NLJDWTCQXANWIX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 383.88, ALogP 5.45, HBA 6, HBD 1, PSA 56.38, QED 0.48
Compound (SMILES): CCc1cc(OC)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIKey: JWJSWPQPNAEHNQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.49, ALogP 5.36, HBA 6, HBD 1, PSA 56.38, QED 0.47
Compound (SMILES): CCc1cc(Cl)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIKey: UMMMHPGCVORHON-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 381.91, ALogP 6, HBA 5, HBD 1, PSA 47.15, QED 0.44
Compound (SMILES): CCC(CC)n1ccc2c(Cc3c(C)cc(C)cc3C)nc3ccnn3c21
InChIKey: STZUQSKHHQPAIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 360.51, ALogP 5.56, HBA 4, HBD 0, PSA 35.12, QED 0.47
Compound (SMILES): CCC(CC)n1ccc2c(Nc3c(C)cc(C)cc3C)nc3ccnn3c21
InChIKey: GAFQBRBERHUGTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 361.49, ALogP 5.71, HBA 5, HBD 1, PSA 47.15, QED 0.49
Compound (SMILES): CCc1ccc(Oc2nc3ccnn3c3c2ccn3C(CC)CC)c(OC)c1
InChIKey: DUPFQDYPGGZSAY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 378.48, ALogP 5.41, HBA 6, HBD 0, PSA 53.58, QED 0.43
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 795.76
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-QLCFTWLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 883.87
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 883.87
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: XSDXBRNBCVMTEE-JLHYYAGUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 794.73
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: GBEWRSJQTLMKTO-JLHYYAGUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 882.84
Compound (SMILES): O=C(CNCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: HCQYXICOBMKIRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.6, ALogP 5.12, HBA 6, HBD 3, PSA 96.01, QED 0.26
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: UKYNTSAWGXWBFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.63, ALogP 5.51, HBA 6, HBD 3, PSA 96.01, QED 0.23
Compound (SMILES): O=C(CCNCCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: AWJGEENOHURINO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 541.66, ALogP 5.9, HBA 6, HBD 3, PSA 96.01, QED 0.2
Compound (SMILES): O=C(CCNCCCCNc1c2c(nc3ccccc13)CCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: KTMTUPHTVNDPJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 555.68, ALogP 6.29, HBA 6, HBD 3, PSA 96.01, QED 0.17
Compound (SMILES): O=C(CNCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: DIWGQLKDVUAWID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.63, ALogP 5.51, HBA 6, HBD 3, PSA 96.01, QED 0.24
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ULABGWUYZRTDHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 541.66, ALogP 5.9, HBA 6, HBD 3, PSA 96.01, QED 0.21
Compound (SMILES): O=C(CCNCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: DJFVILMGABHEQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.68, ALogP 6.29, HBA 6, HBD 3, PSA 96.01, QED 0.18
Compound (SMILES): O=C(CCNCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: YBIZIAOYICQADS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 569.71, ALogP 6.68, HBA 6, HBD 3, PSA 96.01, QED 0.16
Compound (SMILES): O=C(CNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: LOHRAGBTUWVJJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.66, ALogP 5.9, HBA 6, HBD 3, PSA 96.01, QED 0.17
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: JIGGUHFOHWJPOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 555.68, ALogP 6.29, HBA 6, HBD 3, PSA 96.01, QED 0.15
Compound (SMILES): O=C(CCNCCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: USRMGDJTJJOPSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 569.71, ALogP 6.68, HBA 6, HBD 3, PSA 96.01, QED 0.13
Compound (SMILES): O=C(CCNCCCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: AZJSQHOYALXJEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 583.74, ALogP 7.07, HBA 6, HBD 3, PSA 96.01, QED 0.12
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: MERWGYSKTWXXSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.54, ALogP 4.13, HBA 8, HBD 1, PSA 89.2, QED 0.5
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: NHPLJPOZRUZKND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 466.59, ALogP 2.87, HBA 9, HBD 1, PSA 88.78, QED 0.61
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIKey: JPPKVWKIBHEEGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 510.64, ALogP 2.25, HBA 10, HBD 1, PSA 100.22, QED 0.51
Compound (SMILES): CC1(C)CCc2c(NCCO)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: DTJNUDNOBCGTPD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.5, ALogP 3.7, HBA 8, HBD 3, PSA 108.99, QED 0.43
Compound (SMILES): CCNc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: UGEXFJGYLFXPNT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.55, ALogP 3.46, HBA 8, HBD 2, PSA 88.34, QED 0.62
Compound (SMILES): CCN(C)c1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: SDXDROLDNVOSMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.58, ALogP 3.49, HBA 8, HBD 1, PSA 79.55, QED 0.63
Compound (SMILES): CC(C)Nc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: YDDOKULECCVFMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.58, ALogP 3.85, HBA 8, HBD 2, PSA 88.34, QED 0.6
Compound (SMILES): CCNc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: BGOQUVGOCSMNKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.56, ALogP 4.14, HBA 7, HBD 2, PSA 96.18, QED 0.54
Compound (SMILES): CCN(C)c1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: LXTJQXJODRSMRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.59, ALogP 4.17, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: ZZIYTDPDYPNEHS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 450.59, ALogP 4.53, HBA 7, HBD 2, PSA 96.18, QED 0.51
Compound (SMILES): CCN(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: WXDAFRGTHFUIST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.53, ALogP 4.75, HBA 7, HBD 1, PSA 79.97, QED 0.5
Compound (SMILES): Cl.O=C(N[C@H](C(=O)NO)c1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIKey: JLMYPTXNUWCXIP-MOGJOVFKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells assessed as L-Leu-p-nitroanilide hydrolysis
Measurement: IC50 = 32690 nM (pChEMBL 4.489999771118164)
Descriptors: MW 325.37, ALogP 1.06, HBA 4, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): c1ccc(Nc2nc(-c3cn[nH]c3)cs2)nc1
InChIKey: WIILZWDTWZFGNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 243.3, ALogP 2.67, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CC1(C)COC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WAWZJZKIQMEZRU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 299.25, ALogP 2.91, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC1(C)COC(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WAWZJZKIQMEZRU-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 299.25, ALogP 2.91, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC1(C)COC(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WAWZJZKIQMEZRU-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.25, ALogP 2.91, HBA 4, HBD 0, PSA 59.32, QED 0.79
Compound (SMILES): CC1(C)CNC(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DHXKQLDYKJLADA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.26, ALogP 2.48, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: OOGQJBOBYZUGFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.35, ALogP 3.6, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): CCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: NHUDMABRWRURMN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.37, ALogP 3.99, HBA 3, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): CCCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: ZJOZLVFAGKQOBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.4, ALogP 4.38, HBA 3, HBD 0, PSA 53.33, QED 0.77
Compound (SMILES): CCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: YAUSWZXCFMCMDS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 354.37, ALogP 3.99, HBA 3, HBD 0, PSA 53.33, QED 0.82
Compound (SMILES): COC(=O)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: KSRYRCDROGTYRA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.33, ALogP 2.37, HBA 5, HBD 0, PSA 79.63, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): CCNc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: KUWSQRWJCOFAGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.5, ALogP 4.72, HBA 7, HBD 2, PSA 88.76, QED 0.5
Compound (SMILES): CC(C)Nc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: CECBGQCBSIBXFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.53, ALogP 5.11, HBA 7, HBD 2, PSA 88.76, QED 0.47
Compound (SMILES): CC(=O)c1cc2cccc(O)c2oc1=O
InChIKey: NEEQSYQIMADPQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 42130 nM (pChEMBL 4.380000114440918)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: AXGMOTRSYFBQBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 55160 nM (pChEMBL 4.260000228881836)
Descriptors: MW 301.52, ALogP 3.41, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1cc2cccc(O)c2oc1=O
InChIKey: GHSHPXGUHBVDRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 27110 nM (pChEMBL 4.570000171661377)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): O=C(c1ccccc1)c1cc2cc(O)ccc2oc1=O
InChIKey: LFABXJTUEHBFNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 51660 nM (pChEMBL 4.289999961853027)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2cccc(O)c2oc1=O
InChIKey: NFGRZMPVMLQXNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: SSGYMCHQKAJEOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 49070 nM (pChEMBL 4.309999942779541)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2ccc(OC3CCCCCC3)cc2oc1=O
InChIKey: NJYUFSPLSXCNJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 21.47 nM (pChEMBL 7.670000076293945)
Descriptors: MW 330.38, ALogP 4.07, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: KJFIZDKBEUTEPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 1749.85 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.95, ALogP 3.02, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: GQJLBGXDQVEXKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 280.28, ALogP 2.55, HBA 4, HBD 2, PSA 71.34, QED 0.57
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIKey: XCHALBKFILSDCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 48020 nM (pChEMBL 4.320000171661377)
Descriptors: MW 314.73, ALogP 3.2, HBA 4, HBD 2, PSA 71.34, QED 0.58
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIKey: VKIIHNVXLRYMDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 56120 nM (pChEMBL 4.25)
Descriptors: MW 370.28, ALogP 2.37, HBA 8, HBD 2, PSA 157.62, QED 0.39
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1nccs1
InChIKey: QZIYHBTXPGAAHH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.36, ALogP 2.16, HBA 6, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CNC[C@H](CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)OC
InChIKey: LFTRJEGVGRCFEP-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.47, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CNC[C@@H](CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)OC
InChIKey: LFTRJEGVGRCFEP-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.47, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: HTXNJLFLQDPRHG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 345.42, ALogP 1.88, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): O=S1(=O)N(C[C@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: HTXNJLFLQDPRHG-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 345.42, ALogP 1.88, HBA 4, HBD 1, PSA 61.88, QED 0.92