lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccnc5)nn23)C2CCC4CC2)cc1
InChIKey: ANKFABXSPKCYOQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncc[nH]5)nn23)C2CCC4CC2)cc1
InChIKey: IPEQYLWHCRAOTC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.43, ALogP 3.85, HBA 6, HBD 1, PSA 80.99, QED 0.59
Compound (SMILES): CCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: LSVOXYMZIGSSNB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 427.51, ALogP 4.92, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: CECZFVBWWSNUII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): OCCCOc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: JIVGBDBCGKVLCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.42, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.71
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nc[nH]n5)nn23)C2CCC4CC2)cc1
InChIKey: CMUJABAHLCISIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.42, ALogP 3.24, HBA 7, HBD 1, PSA 93.88, QED 0.59
Compound (SMILES): Cc1conc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KJMYFGDZNNIFLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.44, ALogP 4.42, HBA 7, HBD 0, PSA 78.34, QED 0.52
Compound (SMILES): Cc1scnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: HRVCUISAJOBFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAFFVUHUTAMYCX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): Cn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZACQJMKEQBFUDN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.45, ALogP 3.25, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nccs5)nn23)C2CCC4CC2)cc1
InChIKey: OPBKSBGSKKJQAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nc6ccccc6s5)nn23)C2CCC4CC2)cc1
InChIKey: GZMAYKNZWRXMFO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 5.73, HBA 7, HBD 0, PSA 65.2, QED 0.36
Compound (SMILES): OCc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: SZDYQTCZTLGXBX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1C
InChIKey: MFZNONRIQYSLMZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nccc6ccccc56)nn23)C2CCC4CC2)cc1
InChIKey: SSJXJXJUHUAOQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 433.52, ALogP 5.67, HBA 6, HBD 0, PSA 65.2, QED 0.37
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: DKSWXNFPYZCJFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.45, ALogP 3.25, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccco5)nn23)C2CCC4CC2)cc1
InChIKey: DDBNDNXQPMWNBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 372.43, ALogP 4.72, HBA 6, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(CC(C)C)cc3Cl)cc2O1
InChIKey: FGGPKBRONOYGCT-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cscn5)nn23)C2CCC4CC2)cc1
InChIKey: NDFKYGUTDGWIHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1cc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)sn1
InChIKey: GFJMSLRUMDAFSY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): N#Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KSYVJHGNJMYDIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.47, ALogP 4.39, HBA 7, HBD 0, PSA 88.99, QED 0.5
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: SGVYZSLDFHARFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.52, ALogP 5.67, HBA 6, HBD 0, PSA 65.2, QED 0.37
Compound (SMILES): CN(C)Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: LIIRYFLHPZDMEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.56, ALogP 5.19, HBA 6, HBD 0, PSA 55.55, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccs5)nn23)C2CCC4CC2)cc1
InChIKey: JOGCXMKFTHLHLR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCCn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: BALGGUJCACDSLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): COC(=O)c1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: AZIRFKLEFANUIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.49, ALogP 4.31, HBA 8, HBD 0, PSA 91.5, QED 0.43
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: AKDSPRXIQQMVKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.5, ALogP 5.07, HBA 7, HBD 0, PSA 78.09, QED 0.39
Compound (SMILES): Cc1csc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZQWZTGULGCIKLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: SBEYFGRWTIYTGH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CSOc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: QFNLKRRCJPMHMC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.56, ALogP 5.78, HBA 7, HBD 0, PSA 61.54, QED 0.35
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccsc5)nn23)C2CCC4CC2)cc1
InChIKey: UHMKDOILYUOVOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: RZOFEWOHNOOHND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.49, ALogP 4.34, HBA 7, HBD 0, PSA 70.13, QED 0.5
Compound (SMILES): Cc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1
InChIKey: SHHPYNVQBLHDPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ZQLPLWRQUVVKJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): CN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
InChIKey: XPVNRORENSGCQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.41, ALogP 3.58, HBA 5, HBD 2, PSA 81.06, QED 0.6
Compound (SMILES): c1ccc(Cn2ccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FTBGMXWQYKNAKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.56, ALogP 5.37, HBA 7, HBD 0, PSA 70.13, QED 0.34
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)s1
InChIKey: DLHLOWZPQSHARU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KZSDRHSSHPIBAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): COc1cc(NNCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC
InChIKey: GZEFHUMJXAFGEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1800.11 nM (pChEMBL 5.75)
Descriptors: MW 420.48, ALogP 2.42, HBA 10, HBD 4, PSA 138.16, QED 0.33
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1ccccc1
InChIKey: ICMLRCZXRBTKLJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.39, ALogP 2.23, HBA 3, HBD 3, PSA 58.2, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBHPHSQWJHMNGV-QMLOSLAFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Inhibition of electrically evoked contraction of guinea pig ileum
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1826.07
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: KXFDCFUYOVEVNK-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1953.25
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: MVPUNRVYBMTYQV-WBLIHRFOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 1971.24
Compound (SMILES): COc1cc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: URXVJLPACVARIO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 949.95 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): Cc1c(C)c(-n2cccc2)c(C)c(C)c1NNCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LOGSJNCECBLVHV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 620.01 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.53, ALogP 3.64, HBA 8, HBD 4, PSA 119.7, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: DUUWHHOFZDVFQX-INAFUKAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1812.09
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: SULXKHKRQBXLOJ-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1939.27
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: RONPEYBYZVADRG-OJQBRUKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1957.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: WDYPXARJCWSHOK-VCHJKMGOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist potency against GTPgammaS binding in CHO cell membranes expressing the human NOP receptor (CHOhNOP) at 1 uM
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1826.07
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN
InChIKey: GWLOPDSPROHMLL-QJBMDLFOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1971.24
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc(Cl)c1)C2
InChIKey: INIMYGQHGBIDJT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 939.94 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.8, ALogP 2.51, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)(C)C)cc3Cl)cc2O1
InChIKey: PGLIQFLEQISCIL-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.97, ALogP 6.04, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4ccccc34)ccc2n1
InChIKey: XZONZOMFYCKLPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 719.95 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.38, ALogP 3.56, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): CNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cn2)C1
InChIKey: DOKSQMPMAHUKLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against human MCH-R1-stimulated [Ca2+] influx
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 372.47, ALogP 3.8, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): COCc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(COC)c1COC
InChIKey: VJFGAIISPFWMAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 3100.27 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.54, ALogP 2.32, HBA 8, HBD 2, PSA 108.75, QED 0.64
Compound (SMILES): COc1cc(N2C=Cc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: BIGRVUZNHBDRLI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4600.45 nM (pChEMBL 5.340000152587891)
Descriptors: MW 380.41, ALogP 2.21, HBA 9, HBD 2, PSA 121.64, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: ASZJDTFIBZKMPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 404.3, ALogP 2.77, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Cc1c(CN(C)c2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: SSFGEHKXRJGWSX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 294.36, ALogP 2.13, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(O)cc1-n1cccc1
InChIKey: MJEOBYNCZHFEPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.44, ALogP 2.61, HBA 9, HBD 4, PSA 137.13, QED 0.38
Compound (SMILES): CC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MDYDGUOQFUQOGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.57, ALogP 5.61, HBA 5, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XRZUOLFZBNANGA-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
InChIKey: BMAOWXTVCYAPFY-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 611.15, ALogP 6.22, HBA 8, HBD 2, PSA 102.75, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC1C(=O)OC
InChIKey: UCDGCUOHOAAMOX-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 612.09, ALogP 5.83, HBA 9, HBD 2, PSA 125.58, QED 0.12
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(NCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FRQFIGQZHAECJO-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 542.04, ALogP 5.58, HBA 8, HBD 3, PSA 115.2, QED 0.22
Compound (SMILES): CCCCCOc1ccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChIKey: GDOJCYYTUJELBC-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.08, ALogP 6.53, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccco4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: RDZCSFHYEHBJON-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.03, ALogP 6.13, HBA 8, HBD 2, PSA 112.65, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: DIHFBNUDSJVTRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.35, ALogP 1.55, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OZHWQXHMFVYGIW-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 560.06, ALogP 5.27, HBA 9, HBD 2, PSA 117.33, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nc5ccccc5s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: AAAAZQPHATYWOK-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 613.14, ALogP 7.15, HBA 9, HBD 2, PSA 112.4, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SEBXYMBDVHCYBM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 607.11, ALogP 7.09, HBA 8, HBD 2, PSA 112.4, QED 0.15
Compound (SMILES): C=C(CNc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC)C(=O)O
InChIKey: HEWAOSRCHKDFBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529, ALogP 6.53, HBA 7, HBD 3, PSA 116.5, QED 0.19
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BQZMCLZHBMFQQD-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 548.07, ALogP 5.45, HBA 9, HBD 2, PSA 108.1, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: PCAULTNLFAMHON-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 594.7, ALogP 5.5, HBA 9, HBD 2, PSA 129.35, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UTHCWAKCUYYOJY-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 592.05, ALogP 6.82, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: GFRRUJXUMZJUGB-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.63, ALogP 5.76, HBA 8, HBD 2, PSA 123.3, QED 0.23
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BJAGGLCSYNEXDA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 546.68, ALogP 5.87, HBA 7, HBD 2, PSA 93.52, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCC1COC
InChIKey: HJOLBCDSMBNJFV-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 626.16, ALogP 7.09, HBA 8, HBD 2, PSA 108.74, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: CFFCHXQRKUPYPT-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 596.13, ALogP 7.46, HBA 7, HBD 2, PSA 99.51, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VDXVVMLTFUWAMZ-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 562.1, ALogP 6.6, HBA 8, HBD 2, PSA 99.51, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCCOCCOCC1
InChIKey: HBFLTOMPSWKWMR-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 686.21, ALogP 6.34, HBA 10, HBD 2, PSA 127.2, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCC1
InChIKey: WHAIZABWYXHNPG-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.1, ALogP 7.07, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(NCNc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ZVJKJOPDVJJONM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 556.07, ALogP 6.05, HBA 8, HBD 4, PSA 114.34, QED 0.13
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YGQSKEDKNOJYBW-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.09, ALogP 6.85, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UASPTJWQFPYJIQ-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 542.04, ALogP 6.75, HBA 7, HBD 2, PSA 99.51, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HLWNQNFLDPUOHI-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.13, ALogP 7.69, HBA 7, HBD 2, PSA 99.51, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc5ccccc5c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ULMZSUGIZVDJDK-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.13, ALogP 7.69, HBA 7, HBD 2, PSA 99.51, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4Cl)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XWNXMJQZGQBBQD-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CAWAMBOTFXXXBZ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(N4CCOCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YMGSXLGOBDZXQH-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.05, ALogP 4.8, HBA 8, HBD 2, PSA 102.75, QED 0.38
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JSFBWAVHVHBINF-AELAXVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 582.1, ALogP 7.02, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1
InChIKey: QWYNDGPXFFALKC-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 568.08, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NERXPXBELDBEPZ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(O)CC1
InChIKey: FRHVWTKQTWRREX-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 612.13, ALogP 6.43, HBA 8, HBD 3, PSA 119.74, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(O)(O)CC1
InChIKey: CBNJCHVHBCJGBE-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 628.13, ALogP 5.75, HBA 9, HBD 4, PSA 139.97, QED 0.12
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: LCDBKVBITYDADF-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 521.62, ALogP 5.88, HBA 7, HBD 2, PSA 99.51, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cn(C)cn1
InChIKey: FAEABHLBQFONPS-ZRDIBKRKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 579.06, ALogP 6.87, HBA 8, HBD 2, PSA 114.09, QED 0.17
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: GASRAFPOGFLNOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 598.1, ALogP 6.31, HBA 8, HBD 2, PSA 108.74, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4cccc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: IMDOIOFYKKBZEN-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 605.14, ALogP 7.72, HBA 7, HBD 3, PSA 102.31, QED 0.13
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CCCCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: IITZAVGTWUTYHX-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.11, ALogP 6.92, HBA 7, HBD 2, PSA 99.51, QED 0.25
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FDLNUHGKXIYPDA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.08, ALogP 6.57, HBA 7, HBD 3, PSA 102.31, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CQJUFAUBDFYNPH-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): C=CS(=O)(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: BIHVFACLXYTHDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 535.03, ALogP 6.37, HBA 7, HBD 2, PSA 113.34, QED 0.24
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: AILSWWUTQDGMFN-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.04, ALogP 6.15, HBA 7, HBD 2, PSA 99.51, QED 0.23
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C(C)CCCC1C
InChIKey: YDUHWIGPWFJEMF-NTEUORMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 624.19, ALogP 8.24, HBA 7, HBD 2, PSA 99.51, QED 0.16
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XOYJBTWSRNRWGI-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 556.07, ALogP 6.54, HBA 7, HBD 2, PSA 99.51, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: MSNUOLHOXQPCSP-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 608.5, ALogP 7.33, HBA 7, HBD 2, PSA 99.51, QED 0.17