lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: IPZVWENVGRLYFV-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.93, ALogP -0.8, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: IPZVWENVGRLYFV-YTRKHUOHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.93, ALogP -0.8, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: GRMREWPIXQSXKU-IIZANFQQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.96, ALogP -0.41, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: GRMREWPIXQSXKU-RULDIGERSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.96, ALogP -0.41, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)C(=O)O)C(N)=O
InChIKey: OIOBHNMERCGTHT-QKUYTOGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(N)=O)C(N)=O
InChIKey: TYNBXRQKWGGDOB-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.94, ALogP -0.33, HBA 9, HBD 8, PSA 272.22, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)NO)C(N)=O
InChIKey: MFNKCBOJHDRHGZ-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.94, ALogP -0.31, HBA 10, HBD 9, PSA 278.46, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)NN)C(N)=O
InChIKey: SMDNRWDYHWKWQN-ZIUUJSQJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 799.95, ALogP -0.83, HBA 10, HBD 9, PSA 284.25, QED 0.04
Compound (SMILES): COC(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: MRYARPAVKVJRIQ-IIZANFQQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.96, ALogP -0.71, HBA 11, HBD 7, PSA 272.5, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C(N)=O)C(N)=O
InChIKey: QYDSORXFXXYJLP-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 812.95, ALogP -1.4, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NS(N)(=O)=O)C(N)=O
InChIKey: CWLPXUUOUGRHNX-ZIUUJSQJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 820.99, ALogP -1.21, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCC(=O)NO)nn3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: KIYNTKFCUBRFFL-JVOKQKOTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCCC(=O)NO)nn3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: PQJCJIKKBZHUDU-KTRIDVBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: BRBCOYNWJJJKKZ-JVOKQKOTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: BDTMXTRMULBLTI-KTRIDVBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ABMHQQPJRALZGO-XXFVLIKZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 854.01, ALogP 3.41, HBA 16, HBD 3, PSA 216.47, QED 0.14
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: XXPWKXZGLGLXQS-GPCVZFJPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 868.04, ALogP 3.8, HBA 16, HBD 3, PSA 216.47, QED 0.13
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: DMSLFIJGPOWLSK-XDVDDQMGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 882.07, ALogP 4.19, HBA 16, HBD 3, PSA 216.47, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: FKHNMNWBPAXPPJ-PTYUARBXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 896.1, ALogP 4.58, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZEYIZECLDRGABH-JVOKQKOTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: SVPPYXRDCMLVCS-KTRIDVBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: ZXCABQMRPVVKSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) after 1 hr by ADP-Glo Luminescent assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 584.6, ALogP 5.98, HBA 6, HBD 2, PSA 104.45, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KHFTUYLQBLIIEQ-ZSSZZUKFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotinylated-ephrin-A1-Fc from EphA2-Fc receptor (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by Schild analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 560.78, ALogP 6.64, HBA 3, HBD 4, PSA 102.42, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HEPBSTCQMBJWNT-GVKUVPEFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotinylated-ephrin-A1-Fc from EphA2-Fc receptor (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-A1-Fc addition measured after 4 hrs by ELISA
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 576.78, ALogP 6.34, HBA 4, HBD 5, PSA 122.65, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DYQSTAGJKVMDAE-LWIYDJPKSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from N/C-terminal 6-his tagged human recombinant EphA1 (Lys26 to Glu547 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 574.81, ALogP 7.03, HBA 3, HBD 4, PSA 102.42, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JGYYGEYIQBZUCC-ZOOAIUBFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 576.82, ALogP 7.11, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)NO)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: GXYDLULYSCIKKT-WZPKHOIMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 471.68, ALogP 6.24, HBA 4, HBD 4, PSA 89.79, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)Nc4ccccc4N)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZBFIGLQDWMMMBL-LVQRKLQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 546.8, ALogP 7.96, HBA 4, HBD 4, PSA 95.58, QED 0.16
Compound (SMILES): CCCCN(O)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FNCKADBCRQFOPH-XEXYCPDTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.79, ALogP 7.75, HBA 4, HBD 3, PSA 81, QED 0.13
Compound (SMILES): CCCCN(O)C(=O)c1cccc(NC(=O)CCCCCS[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)c1
InChIKey: JVMAHNUVIQGWMZ-XWIKPOQUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 608.85, ALogP 7.15, HBA 6, HBD 4, PSA 110.1, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DVYWYLGUYGYLRO-APGVRMINSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 828.14, ALogP 6.67, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: KOYXUTSDUYAPIZ-NMUBOZGASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 763.27, ALogP 6.21, HBA 9, HBD 2, PSA 174.25, QED 0.13
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: YGOVDIIZWUZYKF-NMUBOZGASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 842.17, ALogP 6.98, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NNIQHJGGBLORQZ-APGVRMINSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 862.58, ALogP 7.32, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: KKYPOVJDPNCJMJ-NSCUHMNNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIKey: JJXUWBKQGUEEIM-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 45 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 265.23, ALogP 3.93, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1
InChIKey: NCBITTLTUMMJDO-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 liposomal ion channel activity in Xenopus laevis oocytes incubated for 3 hrs measured by recording ion current for 1 min
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.34, ALogP 4.53, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: JWQAIVZHKYHNTD-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 liposomal ion channel activity in Xenopus laevis oocytes incubated for 3 hrs measured by recording ion current for 1 min
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.38, ALogP 5.31, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UFKWYYSODZYURD-BXXOXGIYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 3247.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: PKTPZIVUKIRQDY-XDIGKSNJSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human VPAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 3265.77
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]cnc4cn3)n2)CC1
InChIKey: VOVOJNOXHDWRNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 325.38, ALogP 2.11, HBA 7, HBD 2, PSA 91.85, QED 0.76
Compound (SMILES): CCC(C)n1cnc2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc21
InChIKey: SHVTYLACROTBHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.48, ALogP 3.55, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: QUOQTGPAFKSIQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.48, ALogP 3.47, HBA 8, HBD 1, PSA 80.99, QED 0.72
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1
InChIKey: BROYMMFRLLTITA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 397.48, ALogP 2.65, HBA 9, HBD 2, PSA 101.22, QED 0.65
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@H]1F
InChIKey: BJQBLOLTVCVLLZ-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 415.47, ALogP 2.6, HBA 9, HBD 2, PSA 101.22, QED 0.63
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1C(C)C
InChIKey: ZNCRTOWCSZYNSA-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 2, PSA 91.99, QED 0.71
Compound (SMILES): CC(C)n1c(CO)nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIKey: BPMVYYLSRDJWNL-DOMZBBRYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.45, ALogP 1.95, HBA 9, HBD 3, PSA 112.22, QED 0.59
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1(F)F
InChIKey: PXBGUQFPFOVMDS-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 2.9, HBA 9, HBD 2, PSA 101.22, QED 0.61
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)C(F)(F)C4)n3)cc2n1C(C)C
InChIKey: SXBQBMPZTKSXKA-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H1975 cells preincubated for 1 hr followed by stimulation with EGF for 8 mins by electrochemiluminescent immunoassay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 403.44, ALogP 3.06, HBA 8, HBD 2, PSA 91.99, QED 0.69
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
InChIKey: BOPSHQJEVUOWPS-JXFSHQFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.47, ALogP 3.7, HBA 9, HBD 2, PSA 101.22, QED 0.51
Compound (SMILES): C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F
InChIKey: ORCJXEWMAFCVBL-BLTAXRJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 469.44, ALogP 3.05, HBA 9, HBD 3, PSA 112.22, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIKey: PBMSGYLASRAPFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.43, ALogP 3.92, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(C)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQUPRWGMQYINPZ-VZRYQZALSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human NK1R assessed as inhibition constant
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1120.21
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: WFQULWZJBCEQEF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: BXHUVAFJQCSRIE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: WVAVHJZTRMYZQB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.4, ALogP 3.16, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YBQMWLLRLIGAAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YQSBFISINXPDKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): Cl.Cl.NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: MICTXPNDDYVITL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1.Cl.Cl
InChIKey: HAQSFXWPRNSFLH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: OWMNSJZHKZKUAJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 306.41, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: RDBIEICONZKFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: QOCIPUHZHXLQMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 596.4, ALogP 3.86, HBA 4, HBD 1, PSA 86.37, QED 0.36
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: NINBBPOPLGIVTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: PZOQSUYOGAZBNF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: KUMWEOKYYMWAOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 2.48, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: XUAKHGDXKXJYFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 408.43, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBRRPDCJTJQN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 3.15, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: SASAAWYRQFDQHR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 3.54, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: YDCUMQYWHIIQBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 434.35, ALogP 3.16, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: KLJWTCJVQRIKLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 423.4, ALogP 1.46, HBA 6, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: VOPWYDKYPKPZAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WIKFKAUWDRVREJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: WXQJLYIEDLXERF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.39, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: YPTKGBCGUFSSDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.22, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: QRKHMWQXURSMLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(OC(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: BZQBRQKHSIDFMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: PXAHDRNJXPSAOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.57, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: RCKGPFBLKYHYLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WZVXQYZKRZTNMS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: RQYFODKCSGYHQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 1.32, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: AYNPREOOEAUVFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: VPQJNEVRBOFSGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 2.63, HBA 6, HBD 2, PSA 114.04, QED 0.58
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: DHBDYCKHLDJWCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 494.43, ALogP 4.16, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: UOAWSIVVNJAGDE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 2.49, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: CQCHGINJELMJDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 512.42, ALogP 4.3, HBA 6, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: BRDJQEUQMCNQMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: FUQUJGTTWIMJGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c12
InChIKey: NMIWYJBIGBZKLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 445.41, ALogP 2.67, HBA 7, HBD 2, PSA 126.93, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: YLSJTYRJCPJANT-STQMWFEESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: LDNZHVCNCBRULY-OBJOEFQTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: WGEOKEOSKNNXJR-ROUUACIJSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.56, ALogP 2.12, HBA 6, HBD 7, PSA 199.22, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IORMEDGSRKTVIP-PJODQICGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 538.4, ALogP 1.8, HBA 7, HBD 6, PSA 196.32, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UOFNGKUACCJHJL-UHORWHLBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 590.68, ALogP 3.65, HBA 7, HBD 6, PSA 200.5, QED 0.06