lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1-c1ccccc1
InChIKey: CLXOMZAFOSXOMI-ULJHMMPZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 524.53, ALogP 4.51, HBA 8, HBD 2, PSA 135.79, QED 0.14
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1-c1ccccc1
InChIKey: QUGHCFGMPJMVGU-JLPGSUDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 542.52, ALogP 4.65, HBA 8, HBD 2, PSA 135.79, QED 0.14
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1-c1ccccc1
InChIKey: JIOJXASXAGWKCP-UQQQWYQISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 554.56, ALogP 4.52, HBA 9, HBD 2, PSA 145.02, QED 0.13
Compound (SMILES): CCOC(=O)c1c(-c2cc(C)cc(C)c2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1-c1ccccc1
InChIKey: XCXKBFDOYGPFEJ-ONUIUJJFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.58, ALogP 5.13, HBA 8, HBD 2, PSA 135.79, QED 0.13
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c1CC
InChIKey: SCJJJOPARANDTH-USHMODERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 566.61, ALogP 5, HBA 8, HBD 2, PSA 135.79, QED 0.11
Compound (SMILES): CCOC(=O)c1c(CC)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccccc1
InChIKey: CWOCSFJHMOAJDJ-STZFKDTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 492.55, ALogP 4.88, HBA 8, HBD 2, PSA 126.68, QED 0.1
Compound (SMILES): CCOC(=O)c1c(CC)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccc(F)cc1
InChIKey: BFXKLGSNEBEOER-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.54, ALogP 5.02, HBA 8, HBD 2, PSA 126.68, QED 0.1
Compound (SMILES): CCOC(=O)c1c(CC)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccc(OC)cc1
InChIKey: RJDFYASFLLEFGP-HMAPJEAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 522.58, ALogP 4.89, HBA 9, HBD 2, PSA 135.91, QED 0.09
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccccc1
InChIKey: OAFZPWQDJNDEJG-ULJHMMPZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 540.6, ALogP 5.99, HBA 8, HBD 2, PSA 126.68, QED 0.06
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccc(F)cc1
InChIKey: WVSFGXMKIKQQAH-JLPGSUDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 558.59, ALogP 6.13, HBA 8, HBD 2, PSA 126.68, QED 0.06
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)nc1-c1ccc(OC)cc1
InChIKey: JMGKBEAYFWCBKW-UQQQWYQISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.62, ALogP 6, HBA 9, HBD 2, PSA 135.91, QED 0.06
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]cnc4cn3)n2)CC1
InChIKey: VOVOJNOXHDWRNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.38, ALogP 2.11, HBA 7, HBD 2, PSA 91.85, QED 0.76
Compound (SMILES): CCC(C)n1cnc2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc21
InChIKey: SHVTYLACROTBHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.48, ALogP 3.55, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: QUOQTGPAFKSIQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 381.48, ALogP 3.47, HBA 8, HBD 1, PSA 80.99, QED 0.72
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc2n1C(C)C
InChIKey: MTUQMGZENJYREJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.47, ALogP 2.78, HBA 8, HBD 3, PSA 123.64, QED 0.57
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(SCC(C)(C)C(N)=O)n3)cc2n1C(C)C
InChIKey: UCZUTCUHEHGTJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 399.52, ALogP 3.46, HBA 8, HBD 2, PSA 111.61, QED 0.46
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(OCC(C)(C)C(N)=O)n3)cc2n1C(C)C
InChIKey: ISEOHVYXZDFSGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 383.46, ALogP 2.74, HBA 8, HBD 2, PSA 120.84, QED 0.64
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CCC(C)(C(N)=O)C4)n3)cc2n1C(C)C
InChIKey: WPZKCOGUAMITHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.48, ALogP 2.56, HBA 8, HBD 2, PSA 114.85, QED 0.68
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(/C=C/C(C)(C)C(N)=O)n3)cc2n1C(C)C
InChIKey: CTUOWUBSEUXLDY-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 379.47, ALogP 3.38, HBA 7, HBD 2, PSA 111.61, QED 0.68
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(NCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C
InChIKey: FYQBREXHKBTBID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.54, ALogP 3.09, HBA 9, HBD 2, PSA 114.69, QED 0.6
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(OCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C
InChIKey: SHYWETJFHVMCJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.52, ALogP 3.06, HBA 9, HBD 1, PSA 111.89, QED 0.62
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(/C=C/C(C)(C)O)n3)cc2n1C(C)C
InChIKey: NMZMPVANOBBUBA-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 352.44, ALogP 3.64, HBA 7, HBD 2, PSA 88.75, QED 0.73
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1
InChIKey: BROYMMFRLLTITA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.48, ALogP 2.65, HBA 9, HBD 2, PSA 101.22, QED 0.65
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F
InChIKey: WBAMFNDJQOEJFN-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@H]1F
InChIKey: BJQBLOLTVCVLLZ-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.47, ALogP 2.6, HBA 9, HBD 2, PSA 101.22, QED 0.63
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1C(C)C
InChIKey: ZNCRTOWCSZYNSA-CJNGLKHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 2, PSA 91.99, QED 0.71
Compound (SMILES): CC(C)n1c(CO)nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIKey: BPMVYYLSRDJWNL-DOMZBBRYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki > 0.53 nM (pChEMBL 9.276000022888184)
Descriptors: MW 401.45, ALogP 1.95, HBA 9, HBD 3, PSA 112.22, QED 0.59
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1(F)F
InChIKey: PXBGUQFPFOVMDS-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.46, ALogP 2.9, HBA 9, HBD 2, PSA 101.22, QED 0.61
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)C(F)(F)C4)n3)cc2n1C(C)C
InChIKey: SXBQBMPZTKSXKA-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki > 403 nM (pChEMBL 6.394999980926514)
Descriptors: MW 403.44, ALogP 3.06, HBA 8, HBD 2, PSA 91.99, QED 0.69
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@@H]1F
InChIKey: WBAMFNDJQOEJFN-YOEHRIQHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.47, ALogP 3.42, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@@H]1F
InChIKey: BJQBLOLTVCVLLZ-BBRMVZONSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.47, ALogP 2.6, HBA 9, HBD 2, PSA 101.22, QED 0.63
Compound (SMILES): CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
InChIKey: BOPSHQJEVUOWPS-JXFSHQFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750) deletion mutant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.47, ALogP 3.7, HBA 9, HBD 2, PSA 101.22, QED 0.51
Compound (SMILES): C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F
InChIKey: ORCJXEWMAFCVBL-BLTAXRJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750) deletion mutant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured after 30 mins by Morrison plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.44, ALogP 3.05, HBA 9, HBD 3, PSA 112.22, QED 0.49
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(Cl)c2)n1
InChIKey: RMKHEUCPGRANOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 281.75, ALogP 4.05, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)cc(-c2ccco2)n1
InChIKey: ZVCBYIQZQHPLLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 271.71, ALogP 3.64, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)o1
InChIKey: PBBPDCBPFABILG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.73, ALogP 3.95, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: NUWYXYRHEIVRDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.29, ALogP 2.99, HBA 5, HBD 1, PSA 74.17, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(C)o3)nc(N)n2)c1
InChIKey: GRBUZKPUGSSELJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.31, ALogP 3.3, HBA 5, HBD 1, PSA 74.17, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)o3)nc(N)n2)cc1OC
InChIKey: QJCCGKDDNSYIME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.34, ALogP 3.31, HBA 6, HBD 1, PSA 83.4, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)o1
InChIKey: AAFPITMZIGAOIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 285.73, ALogP 3.95, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1
InChIKey: XVJJXEMMIJGJPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 255.25, ALogP 3.12, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCOCC4)c3)nc(N)n2)o1
InChIKey: QIFBQOZLXFZMLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.41, ALogP 2.77, HBA 6, HBD 1, PSA 94.48, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)nc(N)n2)o1
InChIKey: KIQWDTMLZNTNSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 377.45, ALogP 2.68, HBA 6, HBD 1, PSA 88.49, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)c2cccc(-c3cc(-c4ccc(C)o4)nc(N)n3)c2)CC1
InChIKey: UQWBHMRNMCLLLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.48, ALogP 3.07, HBA 6, HBD 1, PSA 88.49, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIKey: PBMSGYLASRAPFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 362.43, ALogP 3.92, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCC4)c3)nc(N)n2)o1
InChIKey: JYVLYFJUIUVRCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.41, ALogP 3.53, HBA 5, HBD 1, PSA 85.25, QED 0.78
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(C)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQUPRWGMQYINPZ-VZRYQZALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at MOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1120.21
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: WFQULWZJBCEQEF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: BXHUVAFJQCSRIE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: WVAVHJZTRMYZQB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 307.4, ALogP 3.16, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YBQMWLLRLIGAAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YQSBFISINXPDKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): Cl.Cl.NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: MICTXPNDDYVITL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): CN(C)CCOc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YNKZIBFLNGRDOZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 337.42, ALogP 3.34, HBA 5, HBD 1, PSA 60.61, QED 0.72
Compound (SMILES): CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1.Cl.Cl
InChIKey: HAQSFXWPRNSFLH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1ccc(OCc2ccc3ccc(N)nc3c2)cc1.Cl.Cl
InChIKey: DKNVOXSKEYKRRS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: OWMNSJZHKZKUAJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 306.41, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1F.Cl.Cl
InChIKey: UQCIKNKGXSVWJL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 311.36, ALogP 3.25, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: RDBIEICONZKFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): CNC(C)c1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: MPMUOUASVMFOCO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.4, ALogP 3.68, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: QOCIPUHZHXLQMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human G7 cells incubated for 60 mins by immunofluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 596.4, ALogP 3.86, HBA 4, HBD 1, PSA 86.37, QED 0.36
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: NINBBPOPLGIVTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: PZOQSUYOGAZBNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: KUMWEOKYYMWAOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 2.48, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: AEMCSPSTQZQJSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.86, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: XUAKHGDXKXJYFD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 408.43, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBRRPDCJTJQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 3.15, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: SASAAWYRQFDQHR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 3.54, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: YDCUMQYWHIIQBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 434.35, ALogP 3.16, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: NNQNWHSVIZPCDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 381.36, ALogP 1.69, HBA 5, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: JNWABAXVUQVDAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 2.22, HBA 5, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: KLJWTCJVQRIKLM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 423.4, ALogP 1.46, HBA 6, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccccn2)c1F)c1c[nH]c2ncncc12
InChIKey: KDXAZDOPVLUKQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 415.38, ALogP 2.66, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: VOPWYDKYPKPZAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: YZPVZLONZRILKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WIKFKAUWDRVREJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: SGPKBJQYKUQGKV-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.63, ALogP 3.6, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): O=C(CNc1cccc(F)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: KWGIZLMNJXFPFV-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 341.17, ALogP 3.09, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: WXQJLYIEDLXERF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.39, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: YPTKGBCGUFSSDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.22, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: QRKHMWQXURSMLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(OC(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: BZQBRQKHSIDFMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: PXAHDRNJXPSAOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.57, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: RCKGPFBLKYHYLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: NRXHTFQLPJYTDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.33, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2ncncc12
InChIKey: KBCSWYYCXBAYQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 2.52, HBA 6, HBD 2, PSA 117.7, QED 0.5
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WZVXQYZKRZTNMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: IBMILCSIIZIDMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: DONVRCWJZNUWRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human recombinant B-Raf (416 to end residues) using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): CCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: VVVJJYUNXSHGHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.87, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBOOYEEUYQAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: RQYFODKCSGYHQP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 1.32, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: AYNPREOOEAUVFO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: NKHIQFHSMFIWPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: CBQSHGFHYYEZOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: VPQJNEVRBOFSGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 2.63, HBA 6, HBD 2, PSA 114.04, QED 0.58
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: DHBDYCKHLDJWCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 494.43, ALogP 4.16, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: UOAWSIVVNJAGDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 2.49, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: CQCHGINJELMJDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 512.42, ALogP 4.3, HBA 6, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCC2)c1F)c1c[nH]c2ncncc12
InChIKey: FQZJBDRTXBTQQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 2.76, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: BRDJQEUQMCNQMI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: FUQUJGTTWIMJGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36