lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(C(=O)NO)cc1
InChIKey: PSQAHWZVVLFQTH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.59, ALogP 3.95, HBA 7, HBD 3, PSA 107.55, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XZSLQILWDCENBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 541.44, ALogP 7.1, HBA 7, HBD 1, PSA 89.76, QED 0.12
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccccc1CC
InChIKey: KDPMIEIICMYCEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.71, ALogP 5.65, HBA 8, HBD 4, PSA 114.52, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1ccc(OC)nc1
InChIKey: BFQMQSIBOHOPCY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK3 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 405.52, ALogP 3.51, HBA 5, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: NHJYZIKZNHPFGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 590.5, ALogP 8.65, HBA 4, HBD 1, PSA 45.23, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: ZMSMHRWTKJCWBW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.49, ALogP 3.16, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ccc(C(=O)N3CCc4ccccc43)n2)n1
InChIKey: DLJNLXYTKXSZSO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 321.34, ALogP 1.47, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCCC(F)(F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MOVNKHWZJCXDLA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.37, ALogP 1.78, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XWVXIHGMEYLOBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.61, ALogP 5.96, HBA 6, HBD 1, PSA 76.07, QED 0.39
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)C(Cl)=C(Cl)Cl)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: AHELACCQKKUJJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 602.95, ALogP 6.21, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): Cc1csc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@@H]4CCN(C)C4)cc4nccnc34)cc12
InChIKey: GOUSCGHKFHAZCQ-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.62, ALogP 5.39, HBA 7, HBD 2, PSA 83.04, QED 0.34
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCCCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: XRVHYBBFEIGUQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG-tagged HDAC1 expressed in sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 927.52, ALogP 9.08, HBA 12, HBD 5, PSA 212.13, QED 0.02
Compound (SMILES): C[S+]([O-])c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: HROBXMWSFAAZGJ-XLHOENKNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.77, ALogP 3.84, HBA 9, HBD 4, PSA 141.84, QED 0.32
Compound (SMILES): CC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIKey: PHKLPPLFTQEZFS-AUEPDCJTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.32, ALogP 5.07, HBA 4, HBD 1, PSA 70.18, QED 0.7
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)c(F)c4)c12)CCC3
InChIKey: QYFPUSKVVNKIFL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.43, ALogP 4.97, HBA 5, HBD 2, PSA 85.83, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YNLXSTRUMFCODL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.43, ALogP 1.77, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): NNc1nc2ccccc2c2nc(N)nn12
InChIKey: KBTBKQBREMLRON-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 215.22, ALogP 0.15, HBA 7, HBD 3, PSA 107.15, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccccc2)n2cnnc2)cc1-c1ccccc1
InChIKey: SVOHWISBUPWPGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.4, ALogP 4.32, HBA 6, HBD 0, PSA 77.09, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NS(=O)(=O)C1CC1)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
InChIKey: GQVVEENHIHWDOM-QFIPXVFZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta 5c (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 550.63, ALogP 2.23, HBA 5, HBD 4, PSA 133.47, QED 0.32
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIKey: DJONVZCTJZGPQX-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.28, ALogP 2.1, HBA 4, HBD 2, PSA 106.69, QED 0.84
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ncccc12
InChIKey: RFGAQANPYWTJSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.82, ALogP 5.06, HBA 4, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VMXXBFBVLBBGAZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.55, ALogP 1.83, HBA 7, HBD 1, PSA 118.02, QED 0.63
Compound (SMILES): COc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: ZDSBAQWGOKEOKX-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.49, ALogP 5.97, HBA 6, HBD 1, PSA 89.71, QED 0.4
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
InChIKey: DAGAGBZRNRKMGJ-WUXMJOGZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 2, PSA 66.09, QED 0.8
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ncccc2F)nc2ccc(S(N)(=O)=O)cc21
InChIKey: ABAWIALWIJMLDY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.45, ALogP 2.04, HBA 6, HBD 2, PSA 111.1, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1S(=O)(=O)CCN(C)C
InChIKey: UZTKORAJTJRUTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 534.64, ALogP 3.85, HBA 9, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): CC(C)(O)Cn1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1
InChIKey: PCCQZRXZEOVGFU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.41, ALogP 2.15, HBA 7, HBD 2, PSA 98.08, QED 0.73
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(OC5CCCCC5)cc4)C3=O)n(C)c2c1
InChIKey: ODFZGKIQJPIVQK-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 599.78, ALogP 6.39, HBA 6, HBD 0, PSA 87.98, QED 0.28
Compound (SMILES): COc1ccc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: FKLSPSFZXNNVKC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: OSKQDPXBAVLYRS-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 507.74, ALogP 4.47, HBA 5, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21)NCc1ccc(F)cc1
InChIKey: RTZBBWUBSYPHTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 416.46, ALogP 3.66, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(c2nc3cc(OS(=O)(=O)c4cccc5cnccc45)ccc3[nH]2)CC1
InChIKey: BDFYIJKOEIMRIR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 615.03, ALogP 6.57, HBA 6, HBD 1, PSA 105.25, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2)cc1
InChIKey: HQMNMYXRCMXMRT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.49, ALogP 4.97, HBA 3, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC(=O)c3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: IKBDOMQIISCICO-JYOAFUTRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.28, ALogP 2.59, HBA 9, HBD 2, PSA 135.71, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VEYQKVJGRUEHGY-YIWAXAKFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells homogenate incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1578
Compound (SMILES): C#CCN(C)Cc1ccc(Cc2cn(C)nn2)cc1
InChIKey: FTYCTGZWJXCXGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.34, ALogP 1.47, HBA 4, HBD 0, PSA 33.95, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncnc5ccsc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: IQLZSZSHNQVOIB-VQTJNVASSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 503.63, ALogP 4.51, HBA 8, HBD 0, PSA 80.15, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1coc2ccccc2c1=O
InChIKey: MXHSTWRWZJTTNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: UXNVVKWCGHAZIW-IMHHWWNFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.67, ALogP 7.23, HBA 2, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIKey: ZDPRCKUYDKWLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 301.33, ALogP 1.03, HBA 5, HBD 1, PSA 95.05, QED 0.76
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(Cl)cc1
InChIKey: BRFFOZKQXZVVQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.37, ALogP 6.65, HBA 7, HBD 2, PSA 95.06, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): CC(C)Oc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: YXWKADMTDCTMNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.59, ALogP 3.05, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(CC5CC5)Cc5ccccc54)CC3)C2)cc1
InChIKey: RSSRSCZYQVYTTR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 624.9, ALogP 6.42, HBA 6, HBD 0, PSA 56.75, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)c1
InChIKey: LWKUASRJTUZHSJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.46, ALogP 2.63, HBA 7, HBD 0, PSA 117.61, QED 0.54
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1
InChIKey: CETDPWGAGFUEEZ-JCNLHEQBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.52, ALogP 4.92, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C
InChIKey: YQKBOUPIOWUMTE-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 expressed in human Jurkat cells assessed as reduction in cell adhesion to human VCAM-1 incubated for 40 to 60 mins by lactate dehydrogenase assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 555.42, ALogP 3.49, HBA 7, HBD 2, PSA 113.64, QED 0.36
Compound (SMILES): CCOc1ccc(CNCc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: ZKUCNKYUWVUJCG-SNYZSRNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 461.61, ALogP 3.88, HBA 5, HBD 4, PSA 96.61, QED 0.35
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: ALEKWKBXDQOCBN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.38, ALogP 2.58, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(C)c3ccccc32)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YOGZKRSFMIQLQJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.45, ALogP 1.85, HBA 6, HBD 1, PSA 87.12, QED 0.72
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1
InChIKey: FNIIINBSDZOVDF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 322.32, ALogP 2.97, HBA 5, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): c1ccc2[nH]c(CNCC[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
InChIKey: HZJHXNKBUJZZBB-VXGBXAGGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 281.36, ALogP 2.57, HBA 3, HBD 3, PSA 69.39, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: XANXBCMPWPUNSZ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.62, ALogP 4.41, HBA 7, HBD 2, PSA 99.69, QED 0.59
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: PTTKHXBEPPAXSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 319.29, ALogP 3.45, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCCc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: NBBGGMKVHYTURU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 4.27, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIKey: HQKDEGARCINGKJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 5.62, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): O=C(NO)[C@@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: QRQKVQCDKFEWSW-QHCPKHFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.51, ALogP 2.03, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIKey: SHDGNKYLFPKRBW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.58, ALogP 3.38, HBA 8, HBD 5, PSA 150.13, QED 0.22
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: FWLJYLWGRSXVPM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.53, ALogP 5.49, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(-c5ccc(-c6cn(CCOCCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: RIOHEKHDEXVZMU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1245.31
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccc(C#N)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FQQBPJJTTMDOMI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.45, ALogP 1.67, HBA 8, HBD 1, PSA 117.01, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HQIKQQKBLGAORR-RJDIWARKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1591.79
Compound (SMILES): O=C(NCc1cc(=O)c(O)co1)c1ccccc1
InChIKey: FMDNEDOPPMNARQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.23, ALogP 1.28, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cn1
InChIKey: GPJAIKVWWFGPGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 463.46, ALogP 2.27, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: KKGQDCQQDSZDNY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.36
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCC3(c4ccccc4)CCCC3)c2C)n1
InChIKey: UCTGBLXOINLUAT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 391.48, ALogP 2.81, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccccc1
InChIKey: YPAQNSPHWVXVLS-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 6237 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.47, ALogP 3.17, HBA 8, HBD 1, PSA 113.72, QED 0.52
Compound (SMILES): N=C(N)NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: MNRUGEWQKLTAPC-FQEVSTJZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.87, ALogP 4.75, HBA 4, HBD 3, PSA 97.16, QED 0.32
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)nc2ccccc21
InChIKey: BEJJKAFQOXMLRI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.58, ALogP 6.21, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIKey: LZRRVSVOYBXONM-UTRSQHICSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1895.39
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccnc(Cl)c4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QMWZKDPSOZHNMM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 521.99, ALogP 2.65, HBA 10, HBD 1, PSA 117.31, QED 0.36
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 26.89 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: DGYUTIKMEVOPOV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 466.55, ALogP 4.2, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: PGIQQBZIZOOVDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.55, ALogP 5.58, HBA 5, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Selectivity interaction (hFSH antagonism assay) EUB0000340a FSHR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCNCC3)cc12
InChIKey: USDCVHDNYCJAHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 9461 nM (pChEMBL 5.019999980926514)
Descriptors: MW 495.62, ALogP 5.4, HBA 4, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1Br)C(=O)O
InChIKey: IXSUZWFRISMMDR-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 4.14, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)ccc2Cl)n(C)c1=O
InChIKey: CZMIMOVMBQVLSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CNC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: JTAIGSDMYHESQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.6, ALogP 1.46, HBA 10, HBD 3, PSA 134.42, QED 0.49
Compound (SMILES): Cc1c(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cnn1C
InChIKey: OPWJOSHVFLEUHZ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 454.89, ALogP 3.47, HBA 8, HBD 2, PSA 97.86, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CEOXRYJCMXUXLP-YULYEBFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human N-terminal poly histidine-tagged PTP1B (Glu2 to Asn321 residues) expressed in Escherichia coli using pNPP as substrate measured for 4 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1684.06
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCCc1cc(C(F)(F)F)ccc1-2
InChIKey: CSTGBCSOLGUUSI-CKFHNAJUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.49, ALogP 5.03, HBA 7, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MYJSNJIVDDYHMU-MUUNZHRXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 664.78, ALogP 5.81, HBA 9, HBD 2, PSA 130.88, QED 0.1
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12
InChIKey: BSWSHYUVWCPTHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.62, ALogP 3.52, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: BIAFPQHETKPJEY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using ETDK(Ca)AMC as substrate assessed as reduction in decanoylase activity after 2 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 449.52, ALogP 5.99, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO
InChIKey: HGEIBVWWHNNUQS-JLHYYAGUSA-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 and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3043 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CC4)cc3)n(C)c2c1
InChIKey: MIBFBFBCMKKNCC-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.97, ALogP 4.02, HBA 5, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(Sc1ccncc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: WEQFQKJBGVAWHO-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.47, ALogP -0.23, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: QUXXNRQONFGFSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.56, ALogP 2.61, HBA 6, HBD 0, PSA 73.82, QED 0.6
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCN(C)CC2CO3)nc1NC1CCOCC1
InChIKey: YZYBNYIPYGZCIA-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 495.58, ALogP 1.62, HBA 9, HBD 3, PSA 134.94, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(CC=C(C)C)c2)cc1
InChIKey: PTODWLIUCPDCTN-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.46, ALogP 4.23, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CXUMJYPCGWKDIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 482.46, ALogP 6.49, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): COc1cc2oc(-c3cccc(-c4ccccc4)c3C)nc2cc1CNCCO
InChIKey: VHHDHDGZDVIVEH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 388.47, ALogP 4.56, HBA 5, HBD 2, PSA 67.52, QED 0.45
Compound (SMILES): O=Cc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: ZIJAWDBNCZHVRY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 226.23, ALogP 2.86, HBA 2, HBD 1, PSA 54.37, QED 0.82