lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDRHWDNTNFXKEE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 568.61, ALogP 5.81, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): O=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DLHYGFYTVIBNSH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.46, ALogP 3.89, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)NCC2CCCCC2)cc1
InChIKey: RHBKJXDUKBSXIU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.41, ALogP 4.51, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NCC1CCCCC1)Nc1cccc(Cl)c1
InChIKey: VVQOIWWCICBJCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 266.77, ALogP 4.04, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: GUYAHWCUVDDCAN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 274.41, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCCCC1
InChIKey: SDFLBLKQMVKOIZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.3, ALogP 4.04, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCCCCc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: JMNUIXYTYDXDFM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.46, ALogP 5.26, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cc(F)cc(F)c2)cc1O
InChIKey: CXMBWYQWAMLOAS-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.47, ALogP 6.78, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(Cl)cc2)cc1O
InChIKey: JPHGHFWMPFXVLV-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.93, ALogP 7.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C=O)cc2)cc1O
InChIKey: GHLGBZWPLLEBBH-XFMQDLBBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.5, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIKey: BBTTUQSLOSGAHM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.49, ALogP 6.21, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccoc2)cc1O
InChIKey: GFHDVIXMSPECPG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 6.1, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccsc2)cc1O
InChIKey: JGJVSEHGKNESFG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.51, ALogP 6.56, HBA 3, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: FSLMXULFVDTVHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 538.68, ALogP 6.5, HBA 5, HBD 0, PSA 34.17, QED 0.23
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QAXSZRIWQDFFMT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 551.6, ALogP 5.07, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: HKGJCZLDFIJHIO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QPKFJNSFZBUDOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cccnc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: AIDASDNWZFQVSE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cnccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: DMUUMPYJFUHKCR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.56, ALogP 4.63, HBA 10, HBD 1, PSA 126.05, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cc(C)on5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BUKHWHCWUHMPKB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 548.56, ALogP 5.14, HBA 10, HBD 1, PSA 126.3, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5csc(C)n5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: OSHPEWCCDRPGGK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 564.63, ALogP 5.6, HBA 10, HBD 1, PSA 113.16, QED 0.27
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: VLSRGLWQHNMOLJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 512.54, ALogP 5.71, HBA 7, HBD 1, PSA 87.38, QED 0.3
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LBFSRNMRNQGAAI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.54, ALogP 4.96, HBA 8, HBD 1, PSA 100.27, QED 0.34
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LUAWSFFQLRPDPM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 509.57, ALogP 5.35, HBA 8, HBD 1, PSA 100.27, QED 0.3
Compound (SMILES): C=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: BZWHAJVPFKNIQF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.58, ALogP 6.26, HBA 7, HBD 1, PSA 87.38, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: HLYLVLPUVNOQHH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.56, ALogP 4.65, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: VCMSULGORSGFSP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 528.54, ALogP 4.68, HBA 8, HBD 2, PSA 107.61, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BSFOFLYNEZXJRV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.54, ALogP 3.94, HBA 9, HBD 2, PSA 120.5, QED 0.32
Compound (SMILES): COCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: YKCLPZQBFQBZAH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 525.57, ALogP 4.59, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JQKLADMYWZPROY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.57, ALogP 4.32, HBA 9, HBD 2, PSA 120.5, QED 0.31
Compound (SMILES): CC[C@H](O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: GYCPBMYHPVDKFK-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YMFWEIKNDBLHIR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 570.62, ALogP 5.7, HBA 8, HBD 2, PSA 107.61, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: NXVHOYBQFPQTBF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 557.58, ALogP 4.01, HBA 9, HBD 3, PSA 133.63, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC5CNC(=O)O5)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JJGHHJJQQHUAGN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 583.58, ALogP 4.8, HBA 9, HBD 2, PSA 125.71, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: GFMJATLKGABDIJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 501.51, ALogP 5.18, HBA 6, HBD 1, PSA 89.99, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C)CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: BACUGUSQQCAJQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 515.54, ALogP 5.57, HBA 6, HBD 1, PSA 89.99, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(F)CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: WLDCXGNTAXVYLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 519.5, ALogP 5.27, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4CCN(Cc5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: FAFVLTUTYIQUIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 515.54, ALogP 5.17, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCC(Cc5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: XNEDFTVHEMGHBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 515.54, ALogP 5.81, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(N(C)C(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: MVCODGCQFJXMTG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.57, ALogP 5.26, HBA 8, HBD 0, PSA 87.82, QED 0.28
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3(C(=O)O)CCOCC3)C[C@@H]21
InChIKey: OAGMVCCGAJTQIV-MBOZVWFJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells assessed as rubidium efflux after 4 hrs by atomic absorbance spectrometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.56, ALogP 5.45, HBA 3, HBD 2, PSA 65.56, QED 0.6
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCOCC3)C[C@@H]21
InChIKey: LXWOJMUVVLHEGE-GPMSIDNRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells assessed as rubidium efflux after 4 hrs by atomic absorbance spectrometric analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.53, ALogP 5.06, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells assessed as rubidium efflux after 4 hrs by atomic absorbance spectrometric analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): CC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: LTILUBGSFJKXSM-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.42, ALogP 0.68, HBA 5, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): COCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: QLWGBXKLJUYQJV-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.45, ALogP 0.31, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): CC(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: UONJQZXZLFFHJH-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.47, ALogP 1.32, HBA 5, HBD 2, PSA 107.02, QED 0.37
Compound (SMILES): CC(C)CC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: RIRFIKXLSWKRLK-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.5, ALogP 1.71, HBA 5, HBD 2, PSA 107.02, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: LMTMBYPIWWXGRA-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.5, ALogP 1.71, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCC1
InChIKey: FLUUUWSGUGYMKX-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.48, ALogP 1.46, HBA 5, HBD 2, PSA 107.02, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CC1
InChIKey: AZBHOSCBGQMGLI-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.46, ALogP 1.07, HBA 5, HBD 2, PSA 107.02, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCC1
InChIKey: XEKDFJCAHRHGGH-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 407.51, ALogP 1.85, HBA 5, HBD 2, PSA 107.02, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCCC1
InChIKey: QHQGTBCSLAVMEP-MOPGFXCFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 421.54, ALogP 2.24, HBA 5, HBD 2, PSA 107.02, QED 0.27
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1
InChIKey: JPSWIPZHYDYDLN-MOPGFXCFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.49, ALogP 1.98, HBA 5, HBD 2, PSA 107.02, QED 0.29
Compound (SMILES): COC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: LODHUVNBDRQVHZ-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 369.42, ALogP 0.9, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): CCOC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: JXTFRDOBEZTWPJ-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.45, ALogP 1.29, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: WBXJELQQGCFNSL-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 397.47, ALogP 1.68, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: CZSWHORSWAHBIA-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 411.5, ALogP 2.07, HBA 6, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCC1
InChIKey: ZMVIFABCNJMSMZ-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 409.48, ALogP 1.83, HBA 6, HBD 2, PSA 116.25, QED 0.36
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCC1
InChIKey: HEQWKNRYJNNDQJ-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.51, ALogP 2.22, HBA 6, HBD 2, PSA 116.25, QED 0.35
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCCC1
InChIKey: KORMDLJAEKFPQK-MJGOQNOKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 437.54, ALogP 2.61, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCOCC1
InChIKey: RHWCOKRHWWCNNY-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 439.51, ALogP 1.45, HBA 7, HBD 2, PSA 125.48, QED 0.33
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCNCC1
InChIKey: ZKNKFCJQZHKUEL-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.53, ALogP 1.03, HBA 7, HBD 3, PSA 128.28, QED 0.29
Compound (SMILES): NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: YODFBCZURREMBR-OLZOCXBDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 354.41, ALogP 0.22, HBA 5, HBD 3, PSA 133.04, QED 0.34
Compound (SMILES): CNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: FKASFJRIJJXSSO-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 368.43, ALogP 0.48, HBA 5, HBD 3, PSA 119.05, QED 0.34
Compound (SMILES): CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: ZLQDZVYXTLNPIJ-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 382.46, ALogP 0.87, HBA 5, HBD 3, PSA 119.05, QED 0.33
Compound (SMILES): CC(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: WOLNWDIQVHDQBR-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 396.49, ALogP 1.26, HBA 5, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: DASPZGADAHNUMQ-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 410.52, ALogP 1.65, HBA 5, HBD 3, PSA 119.05, QED 0.33
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCC1
InChIKey: FXZWALGNZVUFDE-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 408.5, ALogP 1.4, HBA 5, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCC1
InChIKey: POLATGYVZGSVCI-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.53, ALogP 1.79, HBA 5, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCCC1
InChIKey: YSMMYFCXVAKKQC-MJGOQNOKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 436.55, ALogP 2.18, HBA 5, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCc1ccccc1
InChIKey: TVUQLYMPXSMCKY-UXHICEINSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 444.53, ALogP 2.05, HBA 5, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccc1
InChIKey: KLBNIMBVLSGXDC-RTWAWAEBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 458.56, ALogP 2.09, HBA 5, HBD 3, PSA 119.05, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCCc1ccccc1
InChIKey: IPYMOOYCEZPINJ-YADHBBJMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 472.59, ALogP 2.48, HBA 5, HBD 3, PSA 119.05, QED 0.2
Compound (SMILES): C=CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: YJOLDRKNWFZJPU-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.47, ALogP 1.03, HBA 5, HBD 3, PSA 119.05, QED 0.23
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccncc1
InChIKey: ODZRPFPJLJDKLB-UXHICEINSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 459.55, ALogP 1.49, HBA 6, HBD 3, PSA 131.94, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cccnc1
InChIKey: TXFMDFIRHSQLJI-UXHICEINSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 459.55, ALogP 1.49, HBA 6, HBD 3, PSA 131.94, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccn1
InChIKey: HJISRUOCWIHOPR-QUCCMNQESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 459.55, ALogP 1.49, HBA 6, HBD 3, PSA 131.94, QED 0.28
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cnccn1
InChIKey: VZDZRBPANNWEDI-MJGOQNOKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.54, ALogP 0.88, HBA 7, HBD 3, PSA 144.83, QED 0.27
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCO
InChIKey: PVFAWBIVNRXKJZ-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.46, ALogP -0.16, HBA 6, HBD 4, PSA 139.28, QED 0.24
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCCO
InChIKey: DXRHLHRSHBCEND-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 412.49, ALogP 0.23, HBA 6, HBD 4, PSA 139.28, QED 0.18
Compound (SMILES): NCCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: AQHGRNKKKVCCCR-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 397.48, ALogP -0.19, HBA 6, HBD 4, PSA 145.07, QED 0.24
Compound (SMILES): NC(=O)CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: QFWSNBCYIILFGI-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 425.49, ALogP -0.28, HBA 6, HBD 4, PSA 162.14, QED 0.21
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH]cn1
InChIKey: UAYGKXFJYJQLIP-AEFFLSMTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q9F2F0
Assay: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 448.52, ALogP 0.81, HBA 6, HBD 4, PSA 147.73, QED 0.24
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1.O=C(O)C(F)(F)F
InChIKey: CXZFESDWBCZALE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.51, ALogP 4.32, HBA 8, HBD 2, PSA 107.68, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIKey: VKNPNFFVRYOJAD-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.89, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ADCDUDFEGFKKQH-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.4, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NO
InChIKey: HMGPSDPNANTYKH-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 197.62, ALogP 1.86, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIKey: JPWUVSFXXSHCBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): Cc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F
InChIKey: HQLOOMBCOVBSAM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): CCc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F
InChIKey: WWRPYAUWNSRBQQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 3.53, HBA 8, HBD 3, PSA 115.02, QED 0.48
Compound (SMILES): Cc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.O=C(O)C(F)(F)F
InChIKey: XOPAELQMZIYHFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3cnccn3)c2o1.O=C(O)C(F)(F)F
InChIKey: RSZVJHAUIVZMSF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.49, ALogP 3.42, HBA 10, HBD 3, PSA 140.8, QED 0.37
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1.O=C(O)C(F)(F)F
InChIKey: PAJWMCVFLQXBER-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.52, ALogP 4.63, HBA 8, HBD 3, PSA 115.02, QED 0.36
Compound (SMILES): Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1.O=C(O)C(F)(F)F
InChIKey: OMCWNXNOVRFWIE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47