lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: MBJUGKLBTPBABM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 209.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.11
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: WNFUOUMYNUFZIX-QFIPXVFZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.65, ALogP 4.94, HBA 7, HBD 3, PSA 110, QED 0.28
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alphaVbeta5 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: COVJCMKSIYVOLF-QXUSSCGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 844.1, ALogP 1.97, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCC(F)(F)CC1
InChIKey: YSUUSESRJZNQHW-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.23, ALogP 2.32, HBA 4, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NC)n1
InChIKey: XMTRVRBCPHVHAS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.5, ALogP 2.59, HBA 7, HBD 2, PSA 109.22, QED 0.64
Compound (SMILES): CC(F)(F)CNCCCN.Cl.Cl
InChIKey: AYWOABDOJFSTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 152.19, ALogP 0.58, HBA 2, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: ZRGOIIPZDHQRSP-JYOMAFKJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 470.53, ALogP 2.43, HBA 7, HBD 2, PSA 131.16, QED 0.66
Compound (SMILES): CCC(=O)N1CCC(n2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)c2)CC1
InChIKey: YCVXAVGISMURRQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.58, ALogP 3.96, HBA 10, HBD 1, PSA 133.78, QED 0.43
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2F)cs1)NO
InChIKey: OLMNOVFIRQBRRD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCC(=O)NCCC[C@H](NC(=O)C1(OC)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)c1ccc(-n2cc(F)cn2)nc1
InChIKey: RNLWRWVMDQRHHC-DEOSSOPVSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 633.73, ALogP 3.43, HBA 11, HBD 4, PSA 167.87, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Gal-4 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): C/C=C1\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O
InChIKey: IBCQSCQCHMWVKS-SILLCRNTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 542.09, ALogP 4.88, HBA 10, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)cc1
InChIKey: INELYXFMODQJAT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccco1)CO2
InChIKey: NCURBOVRPRIUEK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.34, ALogP 2.55, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(CC2CC2)n1
InChIKey: FDECKDNMCRBAGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 2.52, HBA 5, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: WYCUPLCASIXUNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 149.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 660.55, ALogP 5.48, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: RMEYRICRIFMNLG-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cc3ccccc3o2)cs1)NO
InChIKey: ZOQLZOMTJDQBGH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.43, ALogP 3.28, HBA 7, HBD 3, PSA 113.69, QED 0.29
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-NORQRVGASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)c1
InChIKey: ZCMQEWBFUMSPCT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 482.55, ALogP 2.24, HBA 9, HBD 2, PSA 135.94, QED 0.41
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(N3CCCC3)cc2)cs1)NO
InChIKey: KBLCAMIJGLOLHZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.52, ALogP 3.14, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCGAIOLJBVLGCF-SOFDURNHSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293T cell membrane assessed as increase in intracellular calcium incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1645.01
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C3CC3)cncc21
InChIKey: YYMDTZROQGNQKO-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.54, ALogP 2.98, HBA 9, HBD 2, PSA 124.08, QED 0.44
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-CKVNWGBKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1CNc1nc(-c2cc(Cl)cs2)c(Nc2ccccc2)s1
InChIKey: NSHASKBILXHBTO-ODLFYWEKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 30150 nM (pChEMBL 4.519999980926514)
Descriptors: MW 525.08, ALogP 7.37, HBA 8, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1F
InChIKey: YBQOSQZXYHLLMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cnn(C(F)F)c4C)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: NBVCDRMVPULLHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.43, ALogP 4.2, HBA 7, HBD 0, PSA 81.73, QED 0.31
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-CWYAVDRDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)n1
InChIKey: RIUQBCMBJCYXKH-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) in human liver microsomes using dextromethorphan as substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 500.58, ALogP 4.27, HBA 9, HBD 1, PSA 132, QED 0.49
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: KGAVVKIJLQDWHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 552.57, ALogP 5.4, HBA 8, HBD 2, PSA 133.73, QED 0.25
Compound (SMILES): CC(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: NZOWSXBPSYLHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 264.3, ALogP 1.62, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: UFLFYKIRAVUUIB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 340.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: KQNSJOWIUBVDRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.49, ALogP 4.42, HBA 4, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: WNFUOUMYNUFZIX-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.65, ALogP 4.94, HBA 7, HBD 3, PSA 110, QED 0.28
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of alphaVbeta8 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: COVJCMKSIYVOLF-QXUSSCGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 844.1, ALogP 1.97, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): CC(F)(F)CNCCCN.Cl.Cl
InChIKey: AYWOABDOJFSTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 152.19, ALogP 0.58, HBA 2, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): CCC(=O)N1CCC(n2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)c2)CC1
InChIKey: YCVXAVGISMURRQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.58, ALogP 3.96, HBA 10, HBD 1, PSA 133.78, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal human Gal-8 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): C/C=C1\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O
InChIKey: IBCQSCQCHMWVKS-SILLCRNTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 542.09, ALogP 4.88, HBA 10, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)cc1
InChIKey: INELYXFMODQJAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(N3CCCC3)cc2)cs1)NO
InChIKey: KBLCAMIJGLOLHZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant Human HDAC3/NCOR2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.52, ALogP 3.14, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCGAIOLJBVLGCF-SOFDURNHSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Partial agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB1 assessed as beta-arrestin 1 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1645.01
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta1 in human A549 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)n1
InChIKey: RIUQBCMBJCYXKH-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 500.58, ALogP 4.27, HBA 9, HBD 1, PSA 132, QED 0.49
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: UFLFYKIRAVUUIB-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: KQNSJOWIUBVDRN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.49, ALogP 4.42, HBA 4, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: COVJCMKSIYVOLF-QXUSSCGESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 844.1, ALogP 1.97, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal human Gal-8 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(N3CCCC3)cc2)cs1)NO
InChIKey: KBLCAMIJGLOLHZ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 418.52, ALogP 3.14, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCGAIOLJBVLGCF-SOFDURNHSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Partial agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB2 assessed as beta-arrestin 2 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 1645.01
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of alphaVbeta8 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: KQNSJOWIUBVDRN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 protein (unknown origin) by surface plasmon resonance (SPR) analysis
Measurement: Kd = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 543.49, ALogP 4.42, HBA 4, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Gal-9 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Gal-9 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin O-deethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Ac-Leu-Gly-Lys(Tfa)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse Gal-1 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac 4-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Binding affinity to mouse Gal-3 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using CYP2C19 as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564I mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 E565G mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 K641R mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28