lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Cn4cncn4)=CC[C@@H]32)C1
InChIKey: LJHTZCMILIAALY-PAASFTFBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver type 1 5alpha-reductase assessed as transformation of testosterone to dihydrotestosterone
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 437.58, ALogP 4.67, HBA 6, HBD 0, PSA 74.08, QED 0.49
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Cn4cncn4)=CC[C@@H]32)C1
InChIKey: CYXZBFWFTQZGBL-IRGTZXILSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver type 1 5alpha-reductase assessed as transformation of testosterone to dihydrotestosterone
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 479.67, ALogP 5.84, HBA 6, HBD 0, PSA 74.08, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIKey: JEJGOUMQBLZUBF-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 316.73, ALogP 5.32, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1
InChIKey: YAKJTWICTNXZIR-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 231.68, ALogP 3.56, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cn1
InChIKey: PUXMLLCCWJFPSI-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 273.72, ALogP 3.64, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc[nH]1
InChIKey: QOOBGCYCMNPSOB-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 294.12, ALogP 3.81, HBA 1, HBD 1, PSA 32.86, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIKey: JJXUWBKQGUEEIM-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.23, ALogP 3.93, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc[nH]1
InChIKey: RUXLSESDFCJTPT-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.23, ALogP 3.93, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc(Cl)s1
InChIKey: KABFSIJKSSCJLU-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 345.62, ALogP 5.2, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)s1
InChIKey: RWOGWBDZVMFWMV-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.2, ALogP 4.85, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)s2)c(O)c1
InChIKey: CKTZEBLIYXBHQG-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BT1 cells microsome fraction by fluorescence spectrometry
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 294.76, ALogP 4.01, HBA 4, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1
InChIKey: NCBITTLTUMMJDO-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 282.34, ALogP 4.53, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: JWQAIVZHKYHNTD-UHFFFAOYSA-N
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.38, ALogP 5.31, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): Cc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KDHUMJSOJREBAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in human HepG2 cells after 20 hrs by luciferase reporter assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.37, ALogP 3.28, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UFKWYYSODZYURD-BXXOXGIYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human PAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3247.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: PKTPZIVUKIRQDY-XDIGKSNJSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of Ac-[125I]-PACAP27 from recombinant human PAC1 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 3265.77
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C
InChIKey: SWCLFHRFXBHOFZ-MOSHPQCFSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.46, ALogP 3.15, HBA 8, HBD 2, PSA 135.79, QED 0.23
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C
InChIKey: KRQJBPDXDQZZBL-NDENLUEZSA-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 480.45, ALogP 3.29, HBA 8, HBD 2, PSA 135.79, QED 0.22
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C
InChIKey: ZRVNWWPMGBMFEJ-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.49, ALogP 3.08, HBA 8, HBD 2, PSA 135.79, QED 0.21
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1CC
InChIKey: PYSIETOEJVGXJR-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.49, ALogP 3.41, HBA 8, HBD 2, PSA 135.79, QED 0.21
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1CC
InChIKey: HUVDUDRRWQPAHM-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.48, ALogP 3.55, HBA 8, HBD 2, PSA 135.79, QED 0.2
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1CC
InChIKey: HANIZLFJTXVSQH-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 506.51, ALogP 3.42, HBA 9, HBD 2, PSA 145.02, QED 0.18
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C
InChIKey: CBXASTZRHLACSL-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.51, ALogP 3.97, HBA 8, HBD 2, PSA 135.79, QED 0.2
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C
InChIKey: UWSFDWYFZIVLSP-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 508.5, ALogP 4.11, HBA 8, HBD 2, PSA 135.79, QED 0.19
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1C(C)C
InChIKey: XAGXOWPVBMHGEN-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 520.54, ALogP 3.98, HBA 9, HBD 2, PSA 145.02, QED 0.18
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 stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 stand transfer activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 3'-processing activity expressed in Escherichia coli BL21(DE3) cells using 32P-labeled DNA substrate after 1 hr by densitometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 570.62, ALogP 6, HBA 9, HBD 2, PSA 135.91, QED 0.06
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCCC3)n2)CC1
InChIKey: HVRZVMCNHMWTOQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.5, ALogP 3.7, HBA 8, HBD 1, PSA 80.99, QED 0.71
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 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 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.38, ALogP 2.11, HBA 7, HBD 2, PSA 91.85, QED 0.76
Compound (SMILES): CCn1cnc2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc21
InChIKey: UYZYANPFOAPRFB-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.43, ALogP 2.6, HBA 8, HBD 1, PSA 80.99, QED 0.75
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CC3)n2)CC1
InChIKey: LXWYQYPWFLGFEO-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.44, ALogP 2.92, HBA 8, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCC3)n2)CC1
InChIKey: ZZSGWKOZQAXJQS-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.47, ALogP 3.31, HBA 8, HBD 1, PSA 80.99, QED 0.73
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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.48, ALogP 3.55, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCOC3)n2)CC1
InChIKey: CBMMZVNQSZODPO-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 395.47, ALogP 2.54, HBA 9, HBD 1, PSA 90.22, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4CC(F)(F)F)n2)CC1
InChIKey: YFJUAMUPMFOZBJ-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 407.4, ALogP 3.14, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCCCC3)n2)CC1
InChIKey: YJXDRUZZNZTVEI-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.52, ALogP 4.09, HBA 8, HBD 1, PSA 80.99, QED 0.68
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCOCC3)n2)CC1
InChIKey: RNRPHSIIFXHBMJ-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.49, ALogP 2.93, HBA 9, HBD 1, PSA 90.22, QED 0.69
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C(C)C(F)(F)F)n2)CC1
InChIKey: SPPAJTSZHAHTMB-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.43, ALogP 3.7, HBA 8, HBD 1, PSA 80.99, QED 0.67
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 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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.48, ALogP 3.47, HBA 8, HBD 1, PSA 80.99, QED 0.72
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CCC(O)CC4)n3)cc2n1C(C)C
InChIKey: CETLUXCQLCEHTG-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.46, ALogP 2.82, HBA 8, HBD 2, PSA 91.99, QED 0.73
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(N4CCC(S(C)(=O)=O)CC4)n3)cc2n1C(C)C
InChIKey: UMJAMNNZTJYPHO-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.55, ALogP 2.87, HBA 9, HBD 1, PSA 105.9, QED 0.66
Compound (SMILES): CC(C)n1cnc2cnc(Nc3ccnc(N4CCC(C(N)=O)CC4)n3)cc21
InChIKey: PBSKYLGNVPSCSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.46, ALogP 2.25, HBA 8, HBD 2, PSA 114.85, QED 0.7
Compound (SMILES): COC1(CN(C)C)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: IBVWYYCFTLKCAL-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.58, ALogP 3.4, HBA 9, HBD 1, PSA 84.23, QED 0.6
Compound (SMILES): COCC1(OC)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: XPOBVOKPEMRIMI-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.54, ALogP 3.49, HBA 9, HBD 1, PSA 90.22, QED 0.62
Compound (SMILES): COC1(CO)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: GCQOXKGFFOKJEO-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.51, ALogP 2.83, HBA 9, HBD 2, PSA 101.22, QED 0.64
Compound (SMILES): COC1(CCO)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: KGZAVBXWUBVOQO-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.54, ALogP 3.22, HBA 9, HBD 2, PSA 101.22, QED 0.6
Compound (SMILES): COC1(CCN)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
InChIKey: CGDZTEHAPAOWKF-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.55, ALogP 3.19, HBA 9, HBD 2, PSA 107.01, QED 0.6
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 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 = 22 nM (pChEMBL 7.659999847412109)
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 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 = 658 nM (pChEMBL 6.179999828338623)
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 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 = 196 nM (pChEMBL 6.710000038146973)
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 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 = 124 nM (pChEMBL 6.909999847412109)
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 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 = 196 nM (pChEMBL 6.710000038146973)
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 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 = 38 nM (pChEMBL 7.420000076293945)
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 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 = 52 nM (pChEMBL 7.28000020980835)
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 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 = 323 nM (pChEMBL 6.489999771118164)
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 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 = 19 nM (pChEMBL 7.71999979019165)
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 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 = 2.7 nM (pChEMBL 8.569999694824219)
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 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 = 4.3 nM (pChEMBL 8.369999885559082)
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 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 = 13 nM (pChEMBL 7.889999866485596)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 7.4 nM (pChEMBL 8.130000114440918)
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 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 = 9.5 nM (pChEMBL 8.020000457763672)
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 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 = 44 nM (pChEMBL 7.360000133514404)
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 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 = 57 nM (pChEMBL 7.239999771118164)
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/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 = 1.1 nM (pChEMBL 8.960000038146973)
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/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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.44, ALogP 3.05, HBA 9, HBD 3, PSA 112.22, QED 0.49
Compound (SMILES): CCNC(=O)Nc1c[nH]c2cc(-c3cccnc3)cnc12
InChIKey: MHTHXTPTIQSQIB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1cn(-c2ccccn2)c2cc(-c3cccnc3)cnc12
InChIKey: FRDSIJNIQUPVHU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.41, ALogP 3.62, HBA 5, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-c3cccnc3)cnc12
InChIKey: POFPPABXMSIODC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 < 79 nM (pChEMBL 7.1020002365112305)
Descriptors: MW 359.39, ALogP 3.02, HBA 6, HBD 2, PSA 97.62, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncccc2C)c2cc(-c3cccnc3)cnc12
InChIKey: YQHLEKVVLNHQBW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.43, ALogP 3.93, HBA 5, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn(-c2nccc(C)n2)c2cc(-c3cccnc3)cnc12
InChIKey: WCQXEXPQRODTLZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.42, ALogP 3.33, HBA 6, HBD 2, PSA 97.62, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc12
InChIKey: XIUCBZPGIAUMIP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.45, ALogP 2.55, HBA 7, HBD 3, PSA 117.85, QED 0.46
Compound (SMILES): CCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cnc12
InChIKey: XCUCCYLERMHPOZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.47, ALogP 2.94, HBA 7, HBD 3, PSA 117.85, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(C)c(CCC(=O)O)n2)c2cc(-c3cccnc3)cnc12
InChIKey: YPMBAKPUYADMEW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.48, ALogP 3.34, HBA 7, HBD 3, PSA 134.92, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3cccnc3)cnc12
InChIKey: IFTTUGFCNSYYPC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.51, ALogP 3.73, HBA 7, HBD 3, PSA 134.92, QED 0.37
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: VPORVXWUNGMCSE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 373.42, ALogP 3.33, HBA 6, HBD 2, PSA 97.62, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: ZKSQZMXEUWNNNF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 387.45, ALogP 3.58, HBA 6, HBD 2, PSA 97.62, QED 0.55
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(OC)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: WTCOWCVHNYKOQH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 389.42, ALogP 3.03, HBA 7, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(F)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: KHZZWRJEDBHEHJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.38, ALogP 3.16, HBA 6, HBD 2, PSA 97.62, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: WIULRCJICPDMEI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.84, ALogP 3.67, HBA 6, HBD 2, PSA 97.62, QED 0.55
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: KJSWMKDXHAFJOL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.29, ALogP 3.78, HBA 6, HBD 2, PSA 97.62, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: HVALHPHVMUTEAB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.4, ALogP 2.89, HBA 7, HBD 2, PSA 121.41, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(C(F)(F)F)cn2)c2cc(-c3cccnc3)cnc12
InChIKey: IPGJKLCQMBIISD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.39, ALogP 4.04, HBA 6, HBD 2, PSA 97.62, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cn(C)c2cc(-c3cccnc3)cnc12
InChIKey: ZCALITJILRSQNY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.35, ALogP 2.78, HBA 4, HBD 2, PSA 71.84, QED 0.78