lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3F)n2)cc1
InChIKey: WTRAVKRIGLRGGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3cccc(F)c3)n2)cc1
InChIKey: AWGIHERSUKZEIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: WJIFUHODUHVZLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-NRFANRHFSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-KAYWLYCHSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-SVBPBHIXSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(OC(F)(F)F)cc5)cc34)cn2)CC1
InChIKey: ARONKRHDDYCQPU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.47, ALogP 5.02, HBA 7, HBD 1, PSA 99.41, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(C#N)cc5)cc34)cn2)CC1
InChIKey: XUWCWUSPRPWCJB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CO)cc5)cc34)cn2)CC1
InChIKey: CFENFTJDWRJOOC-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CC#N)cc5)cc34)cn2)CC1
InChIKey: FZMBHKHBIPLBGP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.51, ALogP 4.19, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6cnsc56)cc34)cn2)CC1
InChIKey: HREDYOVSBYDONU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1
InChIKey: XDCWLOMVUOZXFY-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.54, ALogP 4.13, HBA 9, HBD 1, PSA 115.96, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6cnccc56)cc34)cn2)CC1
InChIKey: ZWXIOQDBSVHEGC-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn(C)c6cnccc56)cc34)cn2)CC1
InChIKey: VGAICDJDNKCITB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.52, ALogP 4.01, HBA 8, HBD 1, PSA 108, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ccccc56)cc34)cn2)CC1
InChIKey: PYNBJKLUOZMGRV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 5.28, HBA 6, HBD 1, PSA 90.18, QED 0.4
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6ccccc56)cc34)cn2)CC1
InChIKey: PPDQFCISGDOHIO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.56, ALogP 5.34, HBA 7, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C#N)c5)cc34)cn2)CC1
InChIKey: QMKZTPJYKZRXJU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C(N)=O)c5)cc34)cn2)CC1
InChIKey: XESCBULBTJHJDG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.5, ALogP 3.22, HBA 7, HBD 2, PSA 133.27, QED 0.5
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CN)c5)cc34)cn2)CC1
InChIKey: YTNYGYHAAUCRGR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.51, ALogP 3.58, HBA 7, HBD 2, PSA 116.2, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(S(C)(=O)=O)cc5)cc34)cn2)CC1
InChIKey: GZQOVUWRKQMKGN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 479.56, ALogP 3.53, HBA 8, HBD 1, PSA 124.32, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(O)cc5)cc34)cn2)CC1
InChIKey: QZUXSJFGHNXNFE-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.47, ALogP 3.83, HBA 7, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): CSc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: NXNILAJGBIVOOD-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5C#N)cc34)cn2)CC1
InChIKey: XCKISTZRDFIEIS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CO)cc34)cn2)CC1
InChIKey: LBBOLBNLXHDGBI-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): COCc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: QSZXCVNXZODORT-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.52, ALogP 4.27, HBA 7, HBD 1, PSA 99.41, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CC#N)cc34)cn2)CC1
InChIKey: PXVURKNFXLGXEF-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.51, ALogP 4.19, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc34)cn2)CC1
InChIKey: IHXGKMUEVBBWBZ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.47, ALogP 4.03, HBA 8, HBD 1, PSA 133.32, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: AYUWLVHWJCXUOE-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 4.08, HBA 7, HBD 2, PSA 119.28, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(O)c5)cc34)cn2)CC1
InChIKey: YYTVWIMHEXZBKS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.47, ALogP 3.83, HBA 7, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HJVXPUDBIZSBTO-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JXLQTKNDLMYWSD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 366.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XZFJCAFPBMJEOX-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ncccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: IHTYXBYCVOIZGN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 548.65, ALogP 3.97, HBA 10, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): CCN(CC)c1ncc(N(C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DFGIRJIXSZXHRL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 534.64, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.44
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(C)(=O)=O
InChIKey: GDLQGBLMGXDNRQ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 558.66, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.37
Compound (SMILES): CCN(CC)c1ncc(N(CCc2ccccc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LPVTWENONSOHAO-SANMLTNESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 624.76, ALogP 4.03, HBA 9, HBD 2, PSA 145.27, QED 0.27
Compound (SMILES): CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SDRNIMLNYYTUKR-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 562.69, ALogP 3.2, HBA 9, HBD 2, PSA 145.27, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(C2CCCC2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJURHSUDCZMQEN-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 588.73, ALogP 3.73, HBA 9, HBD 2, PSA 145.27, QED 0.38
Compound (SMILES): CCN(CC)c1ncc(N(c2cccc(F)c2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: BHTTYKCJLSWMIU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccc(F)cc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UUKFUQHXVFPZRA-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KAUWYEHHOMTVRN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2cccnc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJHIRAKOONSSEL-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ccncc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WRBJBMNRRSCTTO-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ncccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SSWUDBNXURSBGV-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 887.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 598.69, ALogP 2.91, HBA 11, HBD 2, PSA 171.05, QED 0.31
Compound (SMILES): CCNc1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: YKUCCSWXXBJAOL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 534.64, ALogP 2.79, HBA 9, HBD 3, PSA 154.06, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ULLBYKJYFPYRLS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.58, ALogP 3.94, HBA 8, HBD 2, PSA 128.2, QED 0.42
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XUKXBXMAAGAYNG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.61, ALogP 3.4, HBA 8, HBD 2, PSA 128.2, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn[nH]c5)cc34)cn2)CC1
InChIKey: JXNXZCJQWOEXJV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.44, ALogP 2.85, HBA 7, HBD 2, PSA 118.86, QED 0.55
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LTQGACDEOSCTBA-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ROZGMDLHPFOJJF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DLBRECLYCZAQOF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HUPHLMZTLJGDRG-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KGDZUGSBEBVXKQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LCKQLWMWSSFPLR-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 564.64, ALogP 4.28, HBA 9, HBD 2, PSA 141.34, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AZIOXOMBBGKKBJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.7, ALogP 4.15, HBA 10, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AYPFNJVNXTYWGK-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.67, ALogP 4.09, HBA 9, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: OIIKLCMZNWWHNO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.65, ALogP 3.53, HBA 8, HBD 2, PSA 131.44, QED 0.44
Compound (SMILES): CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: RROLERMMZPCBCQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.71, ALogP 4.31, HBA 8, HBD 2, PSA 131.44, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ADRBWUVQHKFVMS-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.72, ALogP 4.46, HBA 8, HBD 2, PSA 131.44, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ZVKDMVSDTFKHRE-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.69, ALogP 3.3, HBA 9, HBD 2, PSA 140.67, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SECAAPFNALWADD-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 589.7, ALogP 5.08, HBA 8, HBD 3, PSA 140.23, QED 0.26
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JVVBWVZYFIVRCL-SANMLTNESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 603.72, ALogP 4.76, HBA 8, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AWGJFTQNOSRFEP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 617.75, ALogP 4.8, HBA 8, HBD 3, PSA 140.23, QED 0.23
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WQRWVWWUVJMCFW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.67, ALogP 2.81, HBA 9, HBD 2, PSA 145.27, QED 0.41
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(=O)(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: NWAMIYLHUKLGAN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.51, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: CVZZJEQYHMVDOP-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): Cn1cc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c(C#N)n1
InChIKey: TULIQLJVECRCBC-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.41, ALogP 3.96, HBA 8, HBD 1, PSA 106.55, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: ZIQQHOBPJRQYEL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 400.4, ALogP 5.49, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: FSXVXGIXJHYALR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: BSHNBXWFTGFFHC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.84, ALogP 5.26, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JKYYHANCMQDUCZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.85, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: TVNJCCQHEJCRNN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.85, ALogP 5.44, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: HWFDNIKGXJLHGC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.4, ALogP 5.8, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: WMKOFHYQCJBOLA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.3, ALogP 5.55, HBA 3, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: FICICJIEUQQPMN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.84, ALogP 5.58, HBA 3, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: IEKSMUSSYJUQMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) by thallium flux assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.32, ALogP 4.1, HBA 3, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIKey: XIBSQLDZAQEYFF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.25, ALogP 3.68, HBA 3, HBD 2, PSA 58.95, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1
InChIKey: PLBPWJZVBRBTHU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.31, ALogP 4.24, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccn2)n1
InChIKey: IOGLDPYKFHCNMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(Cc2ccccc2)n1
InChIKey: FRKCJYHCVRFZIW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccncc2)n1
InChIKey: JKIMRYPNCLSUKU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QTXPHCHEMGIMJO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.39, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: WYIBZKHKGMRACH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.36, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: KAVXYMZAMUADJS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.38, ALogP 4.92, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: OVKLTZBQWAZPAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 5.06, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: NTHMQZNUIUQADR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.41, ALogP 5.45, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: LETAEGQJLBXJDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.29, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JSMYZOGJVLHMQJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.39, ALogP 4.75, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: PZPIHPWBSGLFFH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: ORNBSQGNYDYIMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.83, ALogP 5.05, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: XLGSEAAABNTSNH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.37, ALogP 4.53, HBA 3, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: NNVDXVUCNSMWTQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.47, ALogP 5.12, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIKey: WQMWCKSPAXFYMK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.39, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: XDFLKJCYHLTIAP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.39, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)c1
InChIKey: AMCGZCKPUGVFCK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)cc1
InChIKey: GIQDBMXBTVQFQH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: LMJZVXHSTCOPTC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.4, ALogP 5.47, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: WLIAKLNGIGCABX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: ARUYFYQYUODUCQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.3, ALogP 5.22, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3)nn2Cc2ccccc2)cc1
InChIKey: XXUQKPFUJSKBFP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.43, ALogP 4.76, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: VOALTWTVGUDUMQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: NPMGQKKNNIBVNX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.84, ALogP 5.25, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIKey: XBTVLQYSJOIOPT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.87, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIKey: YGPDZYXOJUDAIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.42, ALogP 5.72, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1
InChIKey: AQQAHAYQAJHXGR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.43, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: GMJBHVCHBXJWGH-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.58, ALogP 5.6, HBA 5, HBD 2, PSA 67.48, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CS2)cc1
InChIKey: FXCUYPUWZLTQGM-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.52, ALogP 4.16, HBA 6, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): CC(C)(C)[Si](C)(C)OCc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: SUNUIMAYURCXDJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.74
Compound (SMILES): Nc1cc(CO)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: WIVCFIBOZTTXER-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.48, HBA 7, HBD 4, PSA 126.05, QED 0.33
Compound (SMILES): Nc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: APYLFXUAZAGFCK-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.59, ALogP 5.34, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: GYRGLLYUHKTDTO-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 3.68, HBA 7, HBD 4, PSA 143.12, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: JLIOMTJQMCMPRL-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.56, ALogP 3.45, HBA 5, HBD 4, PSA 132.68, QED 0.3
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1ccccc1
InChIKey: PBZSSSTWPPXXEK-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.52, ALogP 2.97, HBA 5, HBD 3, PSA 116.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3ccccc3)N2)cc1
InChIKey: ZOVGTEFLPRZPLH-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.48, ALogP 2.71, HBA 5, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3c[nH]c4ccccc34)CS2)cc1
InChIKey: CIZCXDIBSSIJRG-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.64, ALogP 5.95, HBA 5, HBD 3, PSA 83.27, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: WRYXQFHJMFMAQK-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.6, ALogP 5.47, HBA 5, HBD 2, PSA 67.48, QED 0.51