lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C(C)N3CCc4nc(C(=O)NO)sc4C3)cn2)cc1
InChIKey: RXBALWDUSRVLFZ-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 479.56, ALogP 3.44, HBA 8, HBD 3, PSA 116.68, QED 0.27
Compound (SMILES): CC(c1ccc(NC(=O)c2ccc(-c3ccccc3)s2)nc1)N1CCc2nc(C(=O)NO)sc2C1
InChIKey: UXUZFHWWBOGYPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 505.63, ALogP 4.76, HBA 8, HBD 3, PSA 107.45, QED 0.26
Compound (SMILES): CC(C)N(C(=O)/C=C/c1ccccc1)c1cccc(CN2CCc3nc(C(=O)NO)sc3C2)c1
InChIKey: RXIWHWGDUAVETL-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 476.6, ALogP 4.28, HBA 6, HBD 2, PSA 85.77, QED 0.3
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCCNCC2)n1
InChIKey: DZBJTZXFZCERBJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 297.36, ALogP 1.09, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): CN1CCCN(c2cccc(C(=O)c3cccnc3N)n2)CC1
InChIKey: HTHCHQBKCKBHLO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.39, ALogP 1.43, HBA 6, HBD 1, PSA 75.35, QED 0.86
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCNCC2)n1
InChIKey: GLHNMQILKIFCNS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 283.34, ALogP 0.7, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCC(N)C2)n1
InChIKey: XIKIVKLEMVIRLI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.34, ALogP 0.83, HBA 6, HBD 2, PSA 98.13, QED 0.81
Compound (SMILES): NCC1CCN(c2cccc(C(=O)c3cccnc3N)n2)C1
InChIKey: NLQZBYVNNTWLCQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 297.36, ALogP 1.07, HBA 6, HBD 2, PSA 98.13, QED 0.82
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCC(N)CC2)n1
InChIKey: NEUKMVMLOIVTIO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 297.36, ALogP 1.22, HBA 6, HBD 2, PSA 98.13, QED 0.83
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCCC(N)C2)n1
InChIKey: VMPOYKILKNKISG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.36, ALogP 1.22, HBA 6, HBD 2, PSA 98.13, QED 0.83
Compound (SMILES): NCC1CCN(c2cccc(C(=O)c3cccnc3N)n2)CC1
InChIKey: SHVXNDZSSKGPKV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 311.39, ALogP 1.46, HBA 6, HBD 2, PSA 98.13, QED 0.83
Compound (SMILES): NCC1CCCN(c2cccc(C(=O)c3cccnc3N)n2)C1
InChIKey: SINQQUQUFBZTQQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 311.39, ALogP 1.46, HBA 6, HBD 2, PSA 98.13, QED 0.83
Compound (SMILES): NCC1CN(c2cccc(C(=O)c3cccnc3N)n2)C1
InChIKey: DHKSYTYQVKWGIY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 283.34, ALogP 0.68, HBA 6, HBD 2, PSA 98.13, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CDLLYTDVUFEPCD-LLVKDONJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 297.36, ALogP 1.09, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): C[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CDLLYTDVUFEPCD-NSHDSACASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 297.36, ALogP 1.09, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): CC1(C)CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: ASHLWVYJQRTQDT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.39, ALogP 1.48, HBA 6, HBD 2, PSA 84.14, QED 0.84
Compound (SMILES): CC(C)[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: BKGOJJMSFNDNJN-OAHLLOKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.42, ALogP 1.72, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): CC(C)[C@@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: BKGOJJMSFNDNJN-HNNXBMFYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.42, ALogP 1.72, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): CC(C)(C)[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: ITZAPORCNAKHLS-OAHLLOKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.44, ALogP 2.11, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): CC(C)C[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: VVHIKEQUOUROGD-AWEZNQCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.44, ALogP 2.11, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCN[C@H](c3ccccc3)C2)n1
InChIKey: ZYTHRQIDZFTPKA-SFHVURJKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.43, ALogP 2.44, HBA 6, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1
InChIKey: ZYTHRQIDZFTPKA-GOSISDBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.43, ALogP 2.44, HBA 6, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cl)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: FDFNBRWULOMEEQ-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.89, ALogP 2.77, HBA 6, HBD 2, PSA 84.14, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CQBKEYNDDXJYNG-INIZCTEOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.51, ALogP 2.99, HBA 6, HBD 2, PSA 84.14, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OC(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CNXKJMKQJSETCG-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.45, ALogP 2.72, HBA 7, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: RRVDGFUPCMKXQB-AWEZNQCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.47, ALogP 3.06, HBA 7, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCc1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N
InChIKey: COHIPYSTFCKVTM-KRWDZBQOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.52, ALogP 3.07, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(-c3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: REZJFFFRLYLHFH-IBGZPJMESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.54, ALogP 3.78, HBA 6, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cc3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: BJEJWLKDOXDVKI-NRFANRHFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 429.57, ALogP 3.7, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): Cc1cc(C(=O)c2cccnc2N)nc(N2CCN[C@@H](CC(C)C)C2)c1
InChIKey: YOSWNJPQIDFLAM-HNNXBMFYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.47, ALogP 2.42, HBA 6, HBD 2, PSA 84.14, QED 0.8
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Cl)cc2)nn1
InChIKey: SZXWAKPMCPLFHO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.02, ALogP 5.12, HBA 7, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIKey: HFSNRVGMOFVTNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.47, ALogP 5.23, HBA 7, HBD 1, PSA 80.12, QED 0.3
Compound (SMILES): N#Cc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1
InChIKey: KJUFSJAIWRYVQG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.58, ALogP 4.34, HBA 8, HBD 1, PSA 103.91, QED 0.36
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cn(CC(=O)c2ccc(Cl)cc2)nn1
InChIKey: UXLURNTZBCRJRN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505, ALogP 5.55, HBA 8, HBD 0, PSA 77.32, QED 0.23
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIKey: UKEBBUDIQDJNOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.45, ALogP 5.66, HBA 8, HBD 0, PSA 77.32, QED 0.21
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIKey: VIPICDITMTXKGZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 534.44, ALogP 4.84, HBA 7, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): COc1cc2ncnc(Sc3nccs3)c2cc1OC
InChIKey: YAIMQTFKEXIARK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.38, ALogP 3.25, HBA 7, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): COCCOc1cc2ncnc(Sc3nccs3)c2cc1OCCOC
InChIKey: OAUOQTXBUKUGDV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.49, ALogP 3.29, HBA 9, HBD 0, PSA 75.59, QED 0.38
Compound (SMILES): COc1cc2ncnc(Sc3nncs3)c2cc1OC
InChIKey: LSZSIKHVAVGOPE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.37, ALogP 2.65, HBA 8, HBD 0, PSA 70.02, QED 0.69
Compound (SMILES): COCCOc1cc2ncnc(Sc3nncs3)c2cc1OCCOC
InChIKey: ZLZOVDRPXBJYCL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 41550 nM (pChEMBL 4.380000114440918)
Descriptors: MW 394.48, ALogP 2.68, HBA 10, HBD 0, PSA 88.48, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](Cc2c[nH]cn2)N1
InChIKey: VXURZHPEJYLPGK-KGLIPLIRSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Inhibition of FLAG-tagged ubiquitin-activating enzyme E1 assessed as inhibition of GST-ubiquitin/FLAG-E1 intermediate formation by Western blot analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.33, ALogP 1.48, HBA 4, HBD 5, PSA 114.03, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H](Cc2c[nH]cn2)N1
InChIKey: VXURZHPEJYLPGK-KBPBESRZSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Inhibition of FLAG-tagged ubiquitin-activating enzyme E1 assessed as inhibition of GST-ubiquitin/FLAG-E1 intermediate formation by Western blot analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.33, ALogP 1.48, HBA 4, HBD 5, PSA 114.03, QED 0.5
Compound (SMILES): CC(C)(O)/C=C/[C@@]12[C@H]3[C@@H](O)[C@@H]4O[C@@H]4[C@]1(O)OC(C)(C)[C@H]2C=C1C(=O)[C@H]2O[C@H]2[C@H](O)[C@H]13
InChIKey: WQBRQZUREPTGLI-ODDMXWQNSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Inhibition of ubiquitin-activating enzyme E1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.46, ALogP -0.56, HBA 8, HBD 4, PSA 132.28, QED 0.35
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(Cc1ccccc1)c1cn(-c2ccc(-c3cn4c(n3)sc3ccccc34)cc2)nn1
InChIKey: MTAJQEWXJJHUJL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q75ZY9
Assay: Inhibition of Met-triggered cell scattering in HGF-stimulated MDCK cells preincubated for overnight before HGF challenge measured after 24 to 48 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 690.67, ALogP 8.48, HBA 7, HBD 1, PSA 77.11, QED 0.16
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c(=O)[nH][nH]c23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: HGKLAQIUUAXZOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.37, ALogP 5.19, HBA 2, HBD 4, PSA 89.78, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2cccc3[nH][nH]c(=O)c23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UIQOCMHKJKEKNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.37, ALogP 5.19, HBA 2, HBD 4, PSA 89.78, QED 0.37
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](C1)[C@@]2(c1cccc(N)c1)N1CCN(c2ccccc2)CC1
InChIKey: DQUHVPKZBIBNCW-WKJJFCIUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.51, ALogP 3.96, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](C1)[C@@]2(c1cccc(Cl)c1)N1CCN(c2ccccc2)CC1
InChIKey: HQUMRIMZYIEYKN-WKJJFCIUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.94, ALogP 5.03, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): Cc1ccc([C@]2(N3CCN(c4ccccc4)CC3)[C@@H]3C[C@@H](C)C[C@@H]32)cc1
InChIKey: JIFHMQUTOGFIQI-IQTNHBRPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.52, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](C1)[C@@]2(c1ccc(O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: UUWNSUXDHRSBHP-WKJJFCIUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.49, ALogP 4.09, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1ccc([C@]2(N3CCN(c4ccccc4)CC3)[C@@H]3C[C@@H](C)C[C@@H]32)cc1
InChIKey: QGLIHYITOQAXBB-BROAAPDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.52, ALogP 4.39, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](C1)[C@@]2(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: HHIGXPZDEMMQCT-WKJJFCIUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.48, ALogP 4.52, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)CC[C@@H](C)CC2)c1
InChIKey: HKVWLCPNTJYNBO-IVHGUIJPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.56, ALogP 5.31, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): N=C(N)NCCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)CCc1ccc(O)cc1
InChIKey: YDTJHKDNUYRWTR-RUZDIDTESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.62, ALogP 3.86, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: WMYSXJSJXZFODY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of 125I-PYY from human neuropeptide Y Y1 receptor expressed in human SK-N-MC cell membrane assessed as inhibition constant incubated for 1 hrs by competitive binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.72, ALogP 4.67, HBA 8, HBD 3, PSA 118.23, QED 0.27
Compound (SMILES): CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)[C@@H]3C[C@@H](C)C[C@@H]32)c1
InChIKey: DGKRBMRQJKMPSE-VMSLVEPKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.54, ALogP 4.78, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](C1)[C@@]2(c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: GSIAQBZHBGRNHL-DMLMQYFOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.49, ALogP 4.38, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccccc1[C@]1(N2CCN(c3ccccc3)CC2)[C@@H]2C[C@@H](C)C[C@@H]21
InChIKey: KETIGQXUUQTJJR-QVAYLADUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.52, ALogP 4.39, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1cccc([C@]2(N3CCN(c4ccccc4)CC3)[C@@H]3C[C@@H](C)C[C@@H]32)c1
InChIKey: RTDVMDFFNLRZQE-BROAAPDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]peptideYY from NPY1 receptor in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.52, ALogP 4.39, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): C#Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)c1
InChIKey: SSPVPZDWZWZEAN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.67, ALogP 4.36, HBA 10, HBD 2, PSA 114.39, QED 0.14
Compound (SMILES): CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6
InChIKey: NCYSEZCFZIFVEB-CIBORUAJSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase S531L mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 900.03, ALogP 6.67, HBA 15, HBD 4, PSA 216.42, QED 0.08
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(CCn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: BWDTVIVNIJMQGS-WQPMZEBSSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase S531L mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1035.2
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(C(=O)Cn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JAQLNEWIOJRUDL-MOYKSJOPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human DPX2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1049.19
Compound (SMILES): c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: AMHIHFBLZRZNPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.46, ALogP 5.04, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): c1ccc(CCCNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: URZOIXVPUIVTPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): c1ccc(CCNCCN(c2ccccc2)c2ccccc2)cc1
InChIKey: QRLQBEGHUYUGEC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.45, ALogP 4.66, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): c1ccc(CCCNCCN(c2ccccc2)c2ccccc2)cc1
InChIKey: JPCFVWGPQMKFOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.48, ALogP 5.05, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): Fc1ccc(N(CCNCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BBYDRFMSSSQLBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.43, ALogP 4.94, HBA 2, HBD 1, PSA 15.27, QED 0.58
Compound (SMILES): Fc1ccc(N(CCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: KCVDLYFIRMHDBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 366.45, ALogP 5.33, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NCCN(c1ccccc1)c1ccccc1
InChIKey: VPTXEPRGRRYVEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.43, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)NCCN(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XFHBTCKIWAADLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: IOQMIGOOKHIODJ-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 501.82, ALogP -1.41, HBA 10, HBD 5, PSA 199.86, QED 0.19
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCCc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: XHTWMTCCJRFTGH-SCFUHWHPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 515.85, ALogP -1.02, HBA 10, HBD 5, PSA 199.86, QED 0.18
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: QENQSKUVFAVVRP-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 483.37, ALogP -2.23, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: QWFXGVANFMDSMH-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 517.82, ALogP -1.58, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Br)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: YCZIVALBOMAUFR-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.27, ALogP -1.47, HBA 11, HBD 5, PSA 209.09, QED 0.16
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: AIPHWKAYHNYRMD-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.36, ALogP -2.09, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): N#Cc1ccc(OCC[n+]2cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)cc1
InChIKey: RHMQELFSDNQEBP-SCFUHWHPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.38, ALogP -2.36, HBA 12, HBD 5, PSA 232.88, QED 0.16
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(C(F)(F)F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: DVJBJHIIUQVOJL-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 551.37, ALogP -1.21, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)c(F)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: OSDHZJVAKUMRCL-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 535.81, ALogP -1.44, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CC(=O)Nc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: UUOOJJLRQGQGFF-IWCJZZDYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 530.82, ALogP -2.02, HBA 11, HBD 6, PSA 228.96, QED 0.14
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3o1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: XCCLFPUBQTZIEH-SCFUHWHPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 527.81, ALogP -0.86, HBA 11, HBD 5, PSA 213, QED 0.15
Compound (SMILES): Nc1nc2c([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)cn(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIKey: QQCYCDRNMBMNNY-YYQUZTFQSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.83, ALogP 0.31, HBA 10, HBD 6, PSA 202.38, QED 0.22
Compound (SMILES): Nc1nc2c([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)cn(CCOc3ccc(Br)cc3)c2c(=O)[nH]1
InChIKey: GHGNRWFHLZCZOO-YYQUZTFQSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 561.28, ALogP 0.42, HBA 10, HBD 6, PSA 202.38, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)([O-])O)O[C@H]2n1c[n+](CCOc2ccc(Cl)cc2)c2c(=O)[nH]c(N)nc21
InChIKey: PYFSHRHJFPDMPM-NVQRDWNXSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 557.88, ALogP 0.22, HBA 11, HBD 3, PSA 187.09, QED 0.25
Compound (SMILES): CNc1nc2nc(-c3ccc(P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIKey: MCYZBWKMUOPJOU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 475.83, ALogP 2.36, HBA 7, HBD 4, PSA 142.36, QED 0.3
Compound (SMILES): CNc1nc2nc(-c3ccc(CP(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIKey: CNNKPJYFPGUGLQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.86, ALogP 3.24, HBA 7, HBD 4, PSA 142.36, QED 0.28
Compound (SMILES): CNc1nc2nc(-c3ccc(C(F)(F)P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIKey: ZIPYKPGMJNDUSX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.84, ALogP 3.79, HBA 7, HBD 4, PSA 142.36, QED 0.25
Compound (SMILES): CCOP(=O)(O)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1
InChIKey: RVFCWIRYYIYVSJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 503.88, ALogP 3.41, HBA 8, HBD 3, PSA 131.36, QED 0.3
Compound (SMILES): CNc1nc2nc(-c3ccc(C(=O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1
InChIKey: HFRKMLGFCHVWTG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 439.86, ALogP 3.26, HBA 7, HBD 3, PSA 122.13, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O
InChIKey: ZGMFFVMPXWEJMK-AISDLLFSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 861.05, ALogP -1.49, HBA 11, HBD 10, PSA 298.69, QED 0.06
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4cccc(F)c4)cc3c2C(=O)O)cc1
InChIKey: IQWDKPLQTHOYBS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 392.38, ALogP 5.52, HBA 4, HBD 1, PSA 68.9, QED 0.47
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4cccc(I)c4)cc3c2C(=O)O)cc1
InChIKey: OHDUJTCYZLJZGJ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.29, ALogP 5.99, HBA 4, HBD 1, PSA 68.9, QED 0.33
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4ccc(Br)cc4)cc3c2C(=O)O)cc1
InChIKey: QVMYCQZDAHLEKI-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 453.29, ALogP 6.15, HBA 4, HBD 1, PSA 68.9, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIKey: GUPOAERNXWRBKK-YFWBWJTRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 919.14, ALogP 3.56, HBA 8, HBD 9, PSA 237.85, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N1CCC[C@H]1[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)C(C)C
InChIKey: LIBVTEJLTRFGCB-NCDLOLNQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 739.91, ALogP 3.49, HBA 7, HBD 6, PSA 173.09, QED 0.1
Compound (SMILES): O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1
InChIKey: KTQRWGOLLSKGKX-ATACATFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 518.61, ALogP 2.58, HBA 6, HBD 3, PSA 108.33, QED 0.34
Compound (SMILES): CC[C@H](NC(=O)COc1ccccc1C)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1C
InChIKey: BTSDJBZFRMVDNP-YDNHHRFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 484.59, ALogP 2.37, HBA 6, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1
InChIKey: ILEHDAFSRGLORI-FXZOGHEHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.66, ALogP 3.2, HBA 6, HBD 3, PSA 108.33, QED 0.32
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1c(C)cccc1C
InChIKey: KVJAYJAKAUAELO-KOUWNTBJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 574.72, ALogP 3.82, HBA 6, HBD 3, PSA 108.33, QED 0.3
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCCN1C(=O)COc1c(C)cccc1C
InChIKey: LNWGZFAWLDDZKR-IKFSTVPESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 588.75, ALogP 4.21, HBA 6, HBD 3, PSA 108.33, QED 0.29
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H]1CCCN1C(=O)COc1c(C)cccc1C
InChIKey: KVJAYJAKAUAELO-JEOYYCIPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 574.72, ALogP 3.82, HBA 6, HBD 3, PSA 108.33, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIKey: FUNNHNZTLBREES-COQAPAFSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 955.17, ALogP 3.9, HBA 8, HBD 10, PSA 246.64, QED 0.05
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C
InChIKey: MFBMCMRHCAIRCC-VOIOCNMVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 624.78, ALogP 4.55, HBA 6, HBD 4, PSA 117.12, QED 0.15
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccccc2)c1)NO
InChIKey: CTFXASBXMZFWNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 385.42, ALogP 3.04, HBA 5, HBD 5, PSA 127.76, QED 0.2
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2cccc(F)c2)c1)NO
InChIKey: FFSBLTDGAXOITD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.41, ALogP 3.18, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(F)c(F)c2)c1)NO
InChIKey: OPBWYXYHNQPMQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.4, ALogP 3.32, HBA 5, HBD 5, PSA 127.76, QED 0.18
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(F)c(Cl)c2)c1)NO
InChIKey: WXDPXOBBMKNNFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.86, ALogP 3.83, HBA 5, HBD 5, PSA 127.76, QED 0.18