lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BFRXPUWFFUXTML-HJPICNELSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.93, ALogP 8.58, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GGBRDAUMUXSKBB-PUZBIQRQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 625.67, ALogP 7.78, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XOISDXOOPFKPPH-RVKVHZCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 714.82, ALogP 9.02, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn(C3CCOCC3)cc2C(N)=O)cc1
InChIKey: GUZHLPAZMODXTH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.43, ALogP 1.48, HBA 7, HBD 2, PSA 116.31, QED 0.83
Compound (SMILES): O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: HBRHDDZHTWVOFL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.36, ALogP 2.51, HBA 4, HBD 3, PSA 82.8, QED 0.69
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): c1ccc2c(NC3CCNCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)nc2c1
InChIKey: SHIKEDQVUTVKBS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.72, ALogP 4.81, HBA 7, HBD 5, PSA 85.93, QED 0.23
Compound (SMILES): Oc1cccc(CN(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)c1
InChIKey: FCCSUHWPGVMJLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against CXCR4 in in human MOLT4 cells assessed as inhibition of SDF1alpha -induced Ca2+ mobilization after 30 mins by FACS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.62, ALogP 4.33, HBA 4, HBD 1, PSA 29.95, QED 0.7
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: DXPYVBQVJKXXIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.34, ALogP 4.54, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1ccccn1
InChIKey: SKVNEJPVKMEHDA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1cccnn1
InChIKey: SPDBEYBHESDIOC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1cnccn1
InChIKey: COOXWPUHPJIPRC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1nccs1
InChIKey: UEZBCESYARDDAG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1cscn1
InChIKey: OSECEJBHSMROFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1nccs1
InChIKey: SEIPEHNSZOQMSZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccccc1COc1ccc(-c2onc(C(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIKey: XDMNMKADFVEOOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.86, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3cccc(F)c3)cc2)c1-c1ccc(Cl)cc1
InChIKey: ZUPKANHHZSOGLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.83, ALogP 6.08, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccc(-c3onc(C(=O)O)c3-c3ccc(Cl)cc3)cc2)cc1
InChIKey: NQCJMTTYESPWCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.86, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): N#Cc1cccc(COc2ccc(-c3onc(C(=O)O)c3-c3ccc(Cl)cc3)cc2)c1
InChIKey: BMRXOFBEQHIIJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 430.85, ALogP 5.81, HBA 5, HBD 1, PSA 96.35, QED 0.41
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccccc3Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: WSFIAZYWPXTITH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.28, ALogP 6.59, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)c1-c1ccc(Cl)cc1
InChIKey: FROISUPXKWFQQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.83, ALogP 6.96, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccccn3)cc2)c1-c1ccc(Cl)cc1
InChIKey: HDGANEMPOHKHSY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.83, ALogP 5.33, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(Cl)cc1
InChIKey: OSWHSXTWGWGULU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.89, ALogP 6.49, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3nc4ccccc4s3)cc2)c1-c1ccc(Cl)cc1
InChIKey: PAUAZHOFOKOLCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.91, ALogP 6.55, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)c1OC
InChIKey: CEJPZJHGLOBOTF-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAOB overexpressed in Pichia pastoris using MMTP as substrate preincubated for 5 mins followed by substrate addition by UV/vis spectrophotometric analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.4, ALogP 3, HBA 5, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1cccc(C(F)(F)F)c1
InChIKey: BORXOYCMAMVBQW-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAOB overexpressed in Pichia pastoris using MMTP as substrate preincubated for 5 mins followed by substrate addition by UV/vis spectrophotometric analysis
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.27, ALogP 4.33, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIKey: QIZAYRMBNZDMTG-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cell microsomes using MMTP as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.36, ALogP 2.71, HBA 5, HBD 0, PSA 69.67, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1
InChIKey: GKDHWOUMCGRQHR-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAOB overexpressed in Pichia pastoris using MMTP as substrate preincubated for 5 mins followed by substrate addition by UV/vis spectrophotometric analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.36, ALogP 4.03, HBA 4, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1cccc(OC(F)(F)F)c1
InChIKey: HUOCXJBJSUPAAS-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cell microsomes using MMTP as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.26, ALogP 4.21, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1.Cl
InChIKey: CRNSOLYRVFRPHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: MTMMJPYZUSQJHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 3.19, HBA 5, HBD 3, PSA 92.51, QED 0.57
Compound (SMILES): CC(O)c1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: WIQCVDROVGAIMQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.68, HBA 6, HBD 4, PSA 112.74, QED 0.48
Compound (SMILES): CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1.Cl
InChIKey: NPNGRELCCAWZOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 460.47, ALogP 3.69, HBA 6, HBD 4, PSA 139.04, QED 0.32
Compound (SMILES): C[Si](C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: JZXRTEHVZGXFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human RORalpha transfected in HEK293 cells after 24 hrs by beta galactosidase luciferase reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 389.47
Compound (SMILES): CC(C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFSZGLRGQFVSKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.4, ALogP 3.67, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
InChIKey: RVCXRGXRWJRHPL-YHWZYXNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MCP1 secretion
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.47, ALogP 1.72, HBA 6, HBD 4, PSA 125.89, QED 0.59
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(OC)cc1
InChIKey: SEKQGOCSPOANLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA9 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 471.03, ALogP 4.72, HBA 7, HBD 1, PSA 85.36, QED 0.48
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-CRAIPNDOSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human KDM6A preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-QAPCUYQASA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human KDM6A preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: PBHPFRYXXULYJJ-PBHICJAKSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human KDM6A preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 353.42, ALogP 2.48, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VXOXBJAXVLZQSJ-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 277.32, ALogP 0.74, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
InChIKey: WFMDBDXXUSMLTJ-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 286.33, ALogP 1.34, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIKey: KGAMEANJVMHURT-QAPCUYQASA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.48, ALogP 2.88, HBA 5, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PBXKOVFJOWCAAC-JGLPLDBMSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 839.81, ALogP 1.05, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to N-terminal His6-tagged human CBX4 (8 to 65 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1486.49
Compound (SMILES): CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: OKLLUVVXZACUCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.49, ALogP 3.58, HBA 5, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CC(O)Cc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
InChIKey: VLWGMOFMMFNIPC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay
Measurement: EC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.49, ALogP 2.55, HBA 6, HBD 4, PSA 112.74, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 15180 nM (pChEMBL 4.818999767303467)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 12170 nM (pChEMBL 4.914999961853027)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIKey: ZGSZKDYWZISGLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 as substrate after 1 hr by Kinase-Glo luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 598.63, ALogP 6.84, HBA 6, HBD 2, PSA 90.46, QED 0.23
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2-c1cscn1
InChIKey: WPGKCYCVJIWPLF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 292.37, ALogP 3.85, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccncc1-c1cccc2c1cnn2-c1ccccc1
InChIKey: LDYHHNWFGXZHDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.35, ALogP 4.4, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GZOSMCIZMLWJML-MOZXWMAFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q2XVA1
Assay: Inhibition of CYP17A1 in cynomolgus monkey adrenal microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1cc(C2=NNC(c3ccccc3)C2)ccc1O
InChIKey: BBUDPAODBSFABA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 268.32, ALogP 2.84, HBA 4, HBD 2, PSA 53.85, QED 0.9
Compound (SMILES): COc1cc(C2=NN(C(=O)c3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: RTBIRNHZSSTSFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 41050 nM (pChEMBL 4.389999866485596)
Descriptors: MW 372.42, ALogP 4.39, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): COc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: BYWLVJRVAOJQKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): COc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: KQLSQVZEGAIHJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.42, ALogP 4.75, HBA 5, HBD 1, PSA 71.36, QED 0.7
Compound (SMILES): COc1cc(C2=NN(c3ccccc3)C(c3ccccc3)C2)ccc1O
InChIKey: XFJDXQUNBLNXMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 27950 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.41, ALogP 4.76, HBA 4, HBD 1, PSA 45.06, QED 0.74
Compound (SMILES): COc1cc(C2=NN(C(C)=O)C(c3ccccc3)C2)ccc1O
InChIKey: KLTDIGPOGIZQFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): COc1cc(C2=NN(C(N)=S)C(c3ccccc3)C2)ccc1O
InChIKey: VPKNINFLENOGKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins by amplex red assay
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 327.41, ALogP 2.8, HBA 4, HBD 2, PSA 71.08, QED 0.85
Compound (SMILES): CNc1ncc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)c(CC2CC2)n1
InChIKey: NRAHNTZNUUEGAH-HDJSIYSDSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.46, ALogP 2.64, HBA 7, HBD 3, PSA 95.85, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: AZNDMXQBVCPJIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human U2OS cells incubated for 2 hrs by GFP-FYVE reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.4, ALogP 3.07, HBA 7, HBD 2, PSA 88.51, QED 0.72
Compound (SMILES): c1cc(Nc2nccc(-c3cncnc3CC3CC3)n2)ccn1
InChIKey: FEJRPGWNIJMFPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human U2OS cells incubated for 2 hrs by GFP-FYVE reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.36, ALogP 3.02, HBA 6, HBD 1, PSA 76.48, QED 0.78
Compound (SMILES): COc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: QWQQTJZEYYGOQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 334.38, ALogP 3.03, HBA 7, HBD 1, PSA 85.71, QED 0.74
Compound (SMILES): c1cc(Nc2nccc(-c3cnc(NC4CCOCC4)nc3CC3CC3)n2)ccn1
InChIKey: SXZBZPMFLLEZAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human U2OS cells incubated for 2 hrs by GFP-FYVE reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.49, ALogP 3.62, HBA 8, HBD 2, PSA 97.74, QED 0.62
Compound (SMILES): CC(C)(C)Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: QEXRIOBQGFISMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.48, ALogP 4.24, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): CC(C)(C)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: ORNLELIBWAZVOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.51, ALogP 4.48, HBA 7, HBD 2, PSA 88.51, QED 0.62
Compound (SMILES): CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XJTIGGCBXFIZJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human U2OS cells incubated for 2 hrs by GFP-FYVE reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.48, ALogP 3.21, HBA 8, HBD 3, PSA 108.74, QED 0.54
Compound (SMILES): c1ccc(CNc2ncc(-c3ccnc(Nc4ccncc4)n3)c(CC3CC3)n2)cc1
InChIKey: GRIWQNBAGCYUAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.5, ALogP 4.64, HBA 7, HBD 2, PSA 88.51, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human U2OS cells incubated for 2 hrs by GFP-FYVE reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: TUKPPSIVXDZORW-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.98, ALogP 3.18, HBA 6, HBD 4, PSA 100.7, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
InChIKey: MOSAREMUBHMKIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.99, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIKey: FFISLEBJBDWQBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.54, ALogP 3.03, HBA 5, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIKey: VCAXIBJZSZWZBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.51, ALogP 2.99, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccc4)cc[nH]c3=O)cc2)CC1
InChIKey: ZMOJWHVXEPJUGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 403.49, ALogP 3.12, HBA 5, HBD 3, PSA 80.47, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(N)cc[nH]c3=O)cc2)CC1
InChIKey: MMNRWYHXYIKIBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.39, ALogP 0.96, HBA 5, HBD 3, PSA 94.46, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccc4Cl)cc[nH]c3=O)cc2)CC1
InChIKey: FPVOGFVOUBMABC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.93, ALogP 3.78, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: ALCAVIPBOMZBAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 437.93, ALogP 3.78, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
InChIKey: KAVQLSKBSJOJAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.93, ALogP 3.78, HBA 5, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): Cc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: KGMPHIGFGPMSLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.51, ALogP 3.43, HBA 5, HBD 3, PSA 80.47, QED 0.59
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: DWKPGVACBGLMCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.55
Compound (SMILES): COc1ccccc1N(C)c1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: WVGOPAGMOGHXMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2060 nM (pChEMBL 5.685999870300293)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 2, PSA 80.91, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccn4)cc[nH]c3=O)cc2)CC1
InChIKey: LDIRICACJZEUNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.47, ALogP 2.52, HBA 6, HBD 3, PSA 93.36, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccncn4)cc[nH]c3=O)cc2)CC1
InChIKey: ZMDBPJYOYRDINU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 405.46, ALogP 1.91, HBA 7, HBD 3, PSA 106.25, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1
InChIKey: YDOSGCJDQXDSAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.48, ALogP 1.49, HBA 8, HBD 4, PSA 132.27, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(Nc4ccncc4N)cc[nH]c3=O)cc2)CC1
InChIKey: UKKJMFRHPMLFDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.49, ALogP 2.1, HBA 7, HBD 4, PSA 119.38, QED 0.5
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(N)=O
InChIKey: NTSMYTABXGQELU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 259.27, ALogP 1.23, HBA 4, HBD 3, PSA 97.21, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIKey: SXHAJJSUWPCOGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.99, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1c(NCCc2cccc(Cl)c2)cc[nH]c1=O
InChIKey: HWWXIZUVQNCATG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.84, ALogP 3.94, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CN(C)c1ccc(NC(=O)c2c(NCCc3cccc(Cl)c3)cc[nH]c2=O)cc1
InChIKey: JUOKRSVRPCWHDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.91, ALogP 4, HBA 4, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1-c1nc2c(C(C)C)cccc2[nH]1
InChIKey: QKOJPEXCCASSHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.44, ALogP 4.79, HBA 4, HBD 3, PSA 82.8, QED 0.47
Compound (SMILES): Cc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: VSNIXNDNLLSUIY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 381.45, ALogP 4.65, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: DBUAWIKRKBNZMC-MQEJUTFJSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to N-terminal His6-tagged human CBX4 (8 to 65 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1500.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: PEVAWROSZSGFCN-CKTDPEFMSA-O
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Binding affinity to N-terminal His6-tagged human CBX2 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 17600 nM (pChEMBL 4.75)
Descriptors: MW 1514.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIKey: BYRFILWBJACCDX-MXQGPVNWSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62 residues) expressed in Escherichia coli BL21 by surface plasmon resonance assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1323.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIKey: WLBAULDKQUJLST-BKIIHXKZSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62 residues) expressed in Escherichia coli BL21 by surface plasmon resonance assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1351.45
Compound (SMILES): CC1CN(c2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: YRDJOOUTTZXUCV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(c2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: OOHQSFLVZSYOOH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: XFCBYZFSKKFRQH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56