lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DIMJDZRCNOLERT-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.52, ALogP 7.81, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HCJZIWWDIRTMPD-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.5, ALogP 3.01, HBA 5, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: RJFQGJRGMDZGTD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(NCCCN)n3)c2c1
InChIKey: YUSLVKTWCYEISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.42, ALogP 2.4, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1I
InChIKey: DHHKRCPURSFOET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 549.45, ALogP 4.78, HBA 5, HBD 0, PSA 48, QED 0.33
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: YJXRHUOPRFSHGT-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.44, ALogP 0.61, HBA 7, HBD 5, PSA 119.61, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccn3)ns2)n1
InChIKey: FGEGZTKYIBPDPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.45, ALogP 3.01, HBA 9, HBD 2, PSA 109.57, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: JXKIBHDACODLNS-YYSDWVBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): C(=C/c1nn2c(-c3ccncc3)nnc2s1)\c1ccco1
InChIKey: NVDPUUDLHYLIRG-ONEGZZNKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.33, ALogP 3.01, HBA 7, HBD 0, PSA 69.11, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC(C)CCCC(C)C)c2)NC(=O)N1
InChIKey: ISBXHTMEEVYAJR-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.91, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): COc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1
InChIKey: OQQAIDWGCAJMGT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 1.163 nM (pChEMBL 8.930000305175781)
Descriptors: MW 400.42, ALogP 3.83, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): CC(c1ccncc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: AFCVBBFSNCLHTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.46, ALogP 6.07, HBA 7, HBD 0, PSA 62.97, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H]1CCC(=O)N1
InChIKey: QYJOOVQLTTVTJY-YFKPBYRVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of IL34-stimulated CSF1R (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 157.17, ALogP -0.17, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(c5ccccn5)CC4)ncnc32)cc1
InChIKey: CZQGKZVTJVLSAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.41, ALogP 5.51, HBA 7, HBD 0, PSA 62.97, QED 0.32
Compound (SMILES): N#CC1(NC(=O)C(Cc2ccc(Cl)nc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VTRYBGRQIHBWLL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.92, ALogP 3.92, HBA 4, HBD 2, PSA 94.88, QED 0.54
Compound (SMILES): Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: XYPACLZTPMHPLB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 204.19, ALogP 2.16, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): Cc1nc2c([nH]1)C(=O)C(Cl)=C(Nc1cc(F)cc(F)c1)C2=O
InChIKey: ONCRMOXJCSLZOT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of recombinant human rhinovirus protease 3C using fluorogenic-Dabcyl-KTSAVLQSGFRKME-Edan as substrate after 5 mins by FRET assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.69, ALogP 2.94, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CCCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: FBOQGLSPTCBDLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in stable fibroblasts membranes by radioligand binding assay
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.49, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)nc1
InChIKey: CKMPXVIBERCSOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.44, ALogP 5.39, HBA 4, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DKQJGAOWHSXWDW-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.85, ALogP 1.68, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: IAWINFXJHUMAAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.47, ALogP 4.79, HBA 5, HBD 1, PSA 51.16, QED 0.5
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FYSWLIFIYIVHPI-DDWISSAJSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged recombinant human VHL (54 to 213 residues)/elongin C (17 to 112 residues)/elongin B (1 to 104 residues) expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1036.69
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: ACKUAQHWESHTCQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK 293 (EBNA) cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 420.42, ALogP 3.46, HBA 6, HBD 1, PSA 106.03, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@@H]4CCCC[C@H]4O)c4c(F)cc(F)cc43)cn2)cn1
InChIKey: ZZMZFDCJQBUOOI-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization preincubated for 2.5 mins followed by acetylcholine addition measured after 1 min by Fluo-4AM-based FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.5, ALogP 3.8, HBA 6, HBD 2, PSA 84.97, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: WIOZAIFDQBJHBM-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.44, ALogP 0.9, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCCc3ccccc3)c2)NC(=O)N1
InChIKey: PWXKFBLJDGXQBF-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.6, ALogP 4.26, HBA 4, HBD 5, PSA 128.01, QED 0.22
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccs1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIKey: BWVQWSSXRDXADR-PGGKNCGUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using peptide substrate after 60 mins by HTRF assay
Measurement: IC50 = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.9, ALogP 4.18, HBA 6, HBD 2, PSA 82.51, QED 0.48
Compound (SMILES): NC(=O)c1cc(-c2ccc3ncnc(-c4cccc(C(=O)NCCN5CCOCC5)c4)c3c2)ccc1Cl
InChIKey: JKFCOQLIKSZIHQ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516, ALogP 3.78, HBA 6, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(c3nnc(C(F)(F)F)o3)CC2)nc1
InChIKey: IQVZBSRQLMWNNC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin)
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.37, ALogP 2.05, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(/C=C/C(=O)O)cc1
InChIKey: VPBDEAVMXDLNCD-YIXHJXPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.46, ALogP 5.24, HBA 4, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2c1
InChIKey: XSXONJWDSRZBAF-WBANQOEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.52, ALogP 3.43, HBA 7, HBD 1, PSA 74.73, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIKey: KVJDENFESRCAQM-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 479.89, ALogP 4.77, HBA 4, HBD 2, PSA 89.16, QED 0.41
Compound (SMILES): Cc1cc(F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: UMSBDPHIVZPRJS-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.44, ALogP 1.34, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: ZWIDESREADJNST-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: BLBAIKOBDXDSEL-UVTDQMKNSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.73, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: GTWJZXSSCNHGGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 373.8, ALogP 3.6, HBA 6, HBD 1, PSA 86.47, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N(CC)CC)cc3OC)n2)c1
InChIKey: UXXAXUKFKIABIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 503.56, ALogP 4.48, HBA 7, HBD 4, PSA 137.58, QED 0.3
Compound (SMILES): N#Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: WVXRMWSXRNMWLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 320.31, ALogP 2.42, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: RMCVXYXUPFYXHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.79, ALogP 5.3, HBA 4, HBD 1, PSA 55.98, QED 0.63
Compound (SMILES): CC(C)COC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HEKOQDACDARSSX-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.39, ALogP 2.26, HBA 5, HBD 1, PSA 74.35, QED 0.94
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cn1
InChIKey: MCNWTEQKVODGAG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.87, HBA 2, HBD 2, PSA 57.78, QED 0.4
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)n(C)c2nc(N)nc(N)c12
InChIKey: MKXXVXGKECMIDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.44, ALogP 3.75, HBA 6, HBD 2, PSA 82.75, QED 0.58
Compound (SMILES): C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: VSWYVNAXNCHOSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 431.54, ALogP 3.96, HBA 3, HBD 3, PSA 99.42, QED 0.53
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: DGMLYRGMJHVKNC-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: YEWFAWNXCHKAEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.5, ALogP 3.27, HBA 6, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)onc2n1
InChIKey: KCCWVRNMXATDGV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.83, ALogP 5.08, HBA 5, HBD 3, PSA 106.07, QED 0.45
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HEAJSGYRYVJZOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 587.47, ALogP 5.28, HBA 8, HBD 0, PSA 85.61, QED 0.28
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: CVWQIFBVCLHZJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 7.62, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): O=c1c2ccc(-c3cccs3)nc2[nH]n1-c1ccccc1
InChIKey: UUYOCHUHVNWETF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: ZGODVVZVEMSZEQ-JBRKIFEHSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1138.47
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ccccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: JOMVQQIEZJEVHN-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.39, ALogP 6.93, HBA 2, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(NC2CCNCC2)n1
InChIKey: ZBAFFXDNRIXACA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.35, ALogP 1.56, HBA 9, HBD 3, PSA 141.69, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OCc3ccccc3)cc1)CC2
InChIKey: RPNKNAGECNQMPS-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 4.84, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)nn1)NO
InChIKey: NADNYELKQFTDJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 466.55, ALogP 5.46, HBA 7, HBD 3, PSA 104.96, QED 0.12
Compound (SMILES): Cc1cc2c(-c3cccc(-n4cnc5ccccc5c4=O)c3C)ccc(C(N)=O)c2[nH]1
InChIKey: QCHPUFDUGNCATD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.46, ALogP 4.25, HBA 4, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OEODGXYWIGASDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 363.41, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HAKAXIVHVVRKQD-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.52, ALogP 3.99, HBA 4, HBD 4, PSA 86.38, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FJZVQTFTHCKMPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.54, ALogP 3.82, HBA 6, HBD 5, PSA 139.2, QED 0.21
Compound (SMILES): CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: BCQGTFFXCWKNAL-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.53, ALogP 2.44, HBA 5, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(C)/C=C/C(=O)OC
InChIKey: XXGUTUFLGHMCMA-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 2.55, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): CN1CCC(CCCOc2cccc(CC(=O)Nc3nc(-c4ccncc4)cs3)c2)CC1
InChIKey: JZOJZTZEIXHSQT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 450.61, ALogP 4.89, HBA 6, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCC(=O)NO
InChIKey: VCSWKVVNDGIYJO-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.58, ALogP 3.35, HBA 10, HBD 3, PSA 157.05, QED 0.12
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIKey: ZDUUJAZQZQAJEO-DENIHFKCSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.59, ALogP 3.73, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-KOONVYFQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
Compound (SMILES): O=C(OCC1CCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YEPIVDHPDVHGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 537.45, ALogP 5.85, HBA 7, HBD 0, PSA 76.38, QED 0.32
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: FJIIQQZRTHPVPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 2.73, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: GFZZUAFZBKEOHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.42, ALogP 3.98, HBA 2, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: PGVYQZXESBBDPZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2738 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.44, ALogP 4.24, HBA 3, HBD 1, PSA 69.3, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccco2)ccc1O
InChIKey: HLMCSUKQRLAWJT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 48 hrs
Measurement: EC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.18, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CS(=O)(=O)CCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: JFQQBNFAFHCQKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 568.66, ALogP 3.39, HBA 10, HBD 5, PSA 183.99, QED 0.09
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCOC[C@H]3O)nc21
InChIKey: AUKATKSQEIQIBB-TZIWHRDSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.55, ALogP 3.17, HBA 7, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(=O)[nH]c1
InChIKey: UDOMJNZQWLGPMB-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.31, ALogP 3.59, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: QRLGVNJFMUHYGF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 3.67, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: LTTNSZLIGPASHD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 448.42, ALogP 5.15, HBA 4, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIKey: GAYGPDMQHMBNJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 557.64, ALogP 6.72, HBA 7, HBD 2, PSA 95.48, QED 0.18
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: VATCAZWUKHPBQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.57, ALogP 8.5, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CN(C)CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: MINVBYABALSTPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2291.5 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.49, ALogP 0.61, HBA 9, HBD 1, PSA 110.99, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: AUJVQJHODMISJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.61, ALogP 6.14, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: JLVNUPOSARBLTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1159.06
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1
InChIKey: LAKQIQWNNDIGLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 1.97, HBA 6, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(F)(F)F
InChIKey: ONZGGZVXEGIWTB-ZANVPECISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.31, ALogP 5.46, HBA 2, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KWUYBPPEGTWYTB-WECWCDFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.67, ALogP 5.04, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1cnc2ccccc2c1=O
InChIKey: TXIUPNHPXDVAAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 506.61, ALogP 4.82, HBA 5, HBD 3, PSA 114, QED 0.32
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: ADKLHRQMUXRWQQ-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9842 nM (pChEMBL 5.010000228881836)
Descriptors: MW 476.58, ALogP 3.54, HBA 5, HBD 5, PSA 111.72, QED 0.26
Compound (SMILES): COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: WOGPSXAJPRAXBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 347.37, ALogP 1.51, HBA 7, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCC(=O)NO
InChIKey: DRNIPRWPICTNKW-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 591.66, ALogP 4.52, HBA 10, HBD 3, PSA 157.05, QED 0.09
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC#CCC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ICPLDAGNUBFYDI-RRMLGFFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor in human MCF-7 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 882.11, ALogP 5.98, HBA 11, HBD 6, PSA 206.74, QED 0.11
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)C(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NGHKLZNREIXDGF-GNEWWROOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.63, ALogP 4.26, HBA 6, HBD 0, PSA 57.23, QED 0.57
Compound (SMILES): Cc1nc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JWYJAXVOVLDVAL-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.64, ALogP 4.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: LGNBCPFDDGGNMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 562.55, ALogP 6.28, HBA 8, HBD 1, PSA 103.79, QED 0.22
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FQLIWEMJPBTPEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 511.62, ALogP 4.99, HBA 6, HBD 5, PSA 139.2, QED 0.15
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ncc23)c2c(N)ncnc21
InChIKey: VUYWDRJRXVAGSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cell proliferation incubated for 96 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 4.35, HBA 8, HBD 1, PSA 88.99, QED 0.36
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1cccc2ccccc12
InChIKey: VCILBLFRYNCBAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): O=C1NCCN1CCN(CC(O)c1ccccc1)CC(O)c1ccccc1
InChIKey: PMAXVTXGRFLVMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 92700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 369.46, ALogP 1.78, HBA 4, HBD 3, PSA 76.04, QED 0.63
Compound (SMILES): Cc1coc2ncnc(Nc3ccc(N(C)C)cc3)c12
InChIKey: AGTISXVWCFCHFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 268.32, ALogP 3.34, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
InChIKey: LKFFEAZVODAFLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 297.36, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.71