lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])c(O)c1)C(=O)O
InChIKey: FVKWKGFWNCNANR-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(Cl)ccc23)cc1F
InChIKey: LNSIRIOINRHVCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 279.68, ALogP 4.24, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): COc1ccnc2c(F)cc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: VJDLSQUZAIIZIO-BZNIZROVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.41, ALogP 2.52, HBA 8, HBD 2, PSA 128.08, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KPEHYURTZOSDAG-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1166.4
Compound (SMILES): CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 4.15, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
InChIKey: PXUBYCVDCQSMFL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 376.41, ALogP 2.67, HBA 6, HBD 4, PSA 121.81, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cncc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: ZRWOOYPSMKDYEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 535.65, ALogP 5.65, HBA 7, HBD 3, PSA 98.41, QED 0.2
Compound (SMILES): COC1=CC(=O)C(OC)=C(CCCCCCCCCCCO)C1=O
InChIKey: NUZVXUDJYOJLPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@H]1C
InChIKey: QLNRHZIAMVVOMQ-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 381.44, ALogP 1.98, HBA 7, HBD 2, PSA 100.96, QED 0.68
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIKey: GBWUCPKZMQZIPT-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 550.56, ALogP 4.59, HBA 6, HBD 0, PSA 85.16, QED 0.34
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNc2ccc(I)cc2)c1
InChIKey: OFEANRIJQRZOIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 4699 nM (pChEMBL 5.329999923706055)
Descriptors: MW 513.33, ALogP 3.56, HBA 6, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): COc1ccc(F)c(CC2CCc3c(C(C)C)nc(N)n3C2)c1
InChIKey: XJHGXEWMRNPZQE-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 methylation measured after 48 hrs by ELISA method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.41, ALogP 3.54, HBA 4, HBD 1, PSA 53.07, QED 0.94
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: UOFOFJVZCAFBTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.99, ALogP 3.11, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CC(C)n1nc(-c2cc(CO)on2)c2c(N)ncnc21
InChIKey: OHYRYMSOCVIPCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 274.28, ALogP 1.14, HBA 8, HBD 2, PSA 115.88, QED 0.74
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: JXGMRVXIFFTDMM-HXOQZHHGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 492.58, ALogP 3.31, HBA 8, HBD 3, PSA 121.97, QED 0.31
Compound (SMILES): CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: YUSFWPZVWPDACY-CVDVRWGVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 343.47, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: AOYJOQPVLIISJS-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 646.62, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.35
Compound (SMILES): CNCc1cc(Br)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: BMKAUZJIFLDPIG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.27, ALogP 3.88, HBA 4, HBD 2, PSA 60.17, QED 0.71
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: VLHZKFAKZCIKCG-LURJTMIESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.81, ALogP 2.17, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: RVDUXAONRCBVCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.5, ALogP 3.57, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(-c2cnn(C3COC3)c2)n1)C1CC1
InChIKey: YLRZEBDQTLQUQM-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.47, ALogP 2.65, HBA 10, HBD 1, PSA 130.66, QED 0.49
Compound (SMILES): Cc1cc(CC(C)(C)C(=O)O)cc(C)c1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: BKNMGUWSBQUQAE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.58, ALogP 6.3, HBA 4, HBD 3, PSA 107.97, QED 0.26
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)nn(C)c3cn2)cn1
InChIKey: CSNKQXLBFBGYCU-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.48, ALogP 2.36, HBA 8, HBD 1, PSA 90.68, QED 0.58
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: GESLELVSGPTNFL-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.46, ALogP 3.13, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: OWXIHVSRTAHZLT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 4072.1 nM (pChEMBL 5.389999866485596)
Descriptors: MW 553.58, ALogP 4.21, HBA 9, HBD 2, PSA 141.45, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: NHTJSECWYBNPGF-CMDZTMLTSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1373.58
Compound (SMILES): COc1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIKey: MMOVBTIGKWSKNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.93, ALogP 4.98, HBA 6, HBD 1, PSA 73.06, QED 0.4
Compound (SMILES): Clc1ccc2nc3c(c(NCc4cn(Cc5ccccc5)nn4)c2c1)CCCC3
InChIKey: AAZBXMSXAHFYME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 5.02, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cn1cncc1C(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1
InChIKey: VZAMJBIHDRUAHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ccc(C(F)(F)F)cn4)c23)no1
InChIKey: JXEUYQHOEJVNHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.37, ALogP 3.38, HBA 8, HBD 2, PSA 107.68, QED 0.53
Compound (SMILES): Cc1c(C2=C(N=O)Nc3ccccc3N2)cnn1-c1ccccc1
InChIKey: ADQQXCWNRYINLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 317.35, ALogP 4.11, HBA 6, HBD 2, PSA 71.31, QED 0.71
Compound (SMILES): N#Cc1cc2cc(Cl)ccc2oc1=O
InChIKey: VPKFUFWLNZVICO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 21430 nM (pChEMBL 4.670000076293945)
Descriptors: MW 205.6, ALogP 2.32, HBA 3, HBD 0, PSA 54, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: NCZDUZXIEGGVNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.63, ALogP 4.45, HBA 6, HBD 3, PSA 99.77, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: GKOGIEQVZKHPPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 408.28, ALogP 2.08, HBA 4, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2Cc1ccncc1
InChIKey: QYQQAFASPRPEFS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 271.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.79, ALogP 3.3, HBA 7, HBD 1, PSA 91.74, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)OC(CO)=C2
InChIKey: VQPQSRJQUBNLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 2.6, HBA 5, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): CN1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: WSBRDLIMEGQZPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.38, ALogP 1.03, HBA 4, HBD 1, PSA 61.34, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: RYLMKDHVXMFXIM-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using a fluorogenic substrate by fluorescence method
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 456.55, ALogP 3.89, HBA 5, HBD 2, PSA 87.9, QED 0.43
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4ccncc4)ccc23)cc1
InChIKey: AAQFMFPVDYHIPG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
InChIKey: RHZJHRBEIVLNRD-FJGDRVTGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.58, ALogP -0.96, HBA 11, HBD 6, PSA 244.14, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: WZPNWWGXMWWOPK-XUIWWLCJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 395.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: ATPGXQYJSRBLBD-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.62, ALogP 2.15, HBA 7, HBD 2, PSA 103.45, QED 0.7
Compound (SMILES): CSc1nc(N2CCCC2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: BBTSLIHTQGHZBD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.44, ALogP 3.94, HBA 5, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Clc1cc(Cl)cc(/C=C/c2ccccc2)c1
InChIKey: XHJKJIYSPLELBF-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.14, ALogP 5.16, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIKey: XRJBHVFXDQUQJP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: JGGBFOUTSJEGRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.43, ALogP 4.01, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NCCCC
InChIKey: JSZORJIKEPXTEA-LFPSWIHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to recombinant human cathepsin K
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 501.41, ALogP 4.86, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UZLCOIWSISJOCX-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.65, ALogP 6.34, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): N#Cc1c[nH]c2ncnc(-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: CQOCFGLUWJKVAQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.32, ALogP 1.14, HBA 5, HBD 2, PSA 125.52, QED 0.73
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: MXJBLRUGDXTICT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 588.7, ALogP 5.67, HBA 8, HBD 1, PSA 99.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(F)c(F)cc2F)cc1
InChIKey: IGDMIBIYJZGEPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 345.3, ALogP 2.4, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nc(C(N)=O)cc(Cl)c23)cc1
InChIKey: DCYKVDPZKGOJNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.05, ALogP 4.13, HBA 6, HBD 2, PSA 79.42, QED 0.41
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: TXMFSJMVKQJJOQ-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.88, ALogP 3.41, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@H]3CC[C@@H](C)CC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: QWXIOMLHSNPVCF-NBEIKUQISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.97, ALogP 5.37, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: CVFGCUVAZVPTRO-SQHIJRFYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1469.71
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3C)cc12
InChIKey: QLVJAZSDTMLZHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of microsomal CYP2C8 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.59, ALogP 6.99, HBA 3, HBD 2, PSA 71.34, QED 0.25
Compound (SMILES): Cc1cc(Oc2cc(N3CCOCC3)ncn2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: LWUDZNKHMLEZCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.52, ALogP 4.34, HBA 8, HBD 2, PSA 114.64, QED 0.59
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)cc1NCc1ccccc1
InChIKey: MLCCBIGYVHDJCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.41, ALogP 3.41, HBA 5, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIKey: OFECTAYXVVLATA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.88, ALogP 3.46, HBA 7, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): Cc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)cc1C(N)=O
InChIKey: CUUGHSOYWQABPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 307.35, ALogP 3.46, HBA 3, HBD 3, PSA 94.13, QED 0.64
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccnc2-c2ccccc2)C1
InChIKey: IFTYBIGPHOJMPL-DYESRHJHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 0, PSA 79.11, QED 0.63
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: YQVWEMATYADTSD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 568.62, ALogP 6.94, HBA 6, HBD 1, PSA 73.58, QED 0.23
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2CCOCC2)c1O
InChIKey: RNUZPSSMRSQDPB-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.99, ALogP 4.25, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)cc1
InChIKey: DODKSSCBRFFWJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 5613 nM (pChEMBL 5.25)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): C/C=C/C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
InChIKey: HCOGFOCMFHOUHT-DAZCNLPFSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.69, ALogP 4.86, HBA 3, HBD 1, PSA 30.87, QED 0.38
Compound (SMILES): O=C(NCc1ccc(N2CCCCC2)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(N6CCOCC6)cc5)cnc34)cccc2c1
InChIKey: LVFIFRMFZBIODZ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 754.98, ALogP 8.27, HBA 9, HBD 2, PSA 99.69, QED 0.13
Compound (SMILES): O=C(O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: NRIAVYKGEFLETQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.39, ALogP 3.13, HBA 3, HBD 1, PSA 69.97, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(O)cc2)cc(C(F)(F)F)c1C#N
InChIKey: MROPUGPMSAGOFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 1341.7 nM (pChEMBL 5.869999885559082)
Descriptors: MW 266.22, ALogP 3.29, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cc1cccc(/C=C/c2ccc(C3=NNC(=O)CO3)cc2)c1
InChIKey: YRTLIEDZKFHEJW-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.97, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): O=C(NCCn1c(-c2cccs2)cc2ccccc21)c1ccccn1
InChIKey: MFDOFMCHLFWXLY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 74020 nM (pChEMBL 4.130000114440918)
Descriptors: MW 347.44, ALogP 4.19, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1cccc(C(=O)O)c1
InChIKey: VXBUKKVXBVIXMH-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Activation of human DAPK1 using KKLNRTLSFAEPG as substrate in presence of [gamma-33P]-ATP
Measurement: EC50 = 39525 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCCC2CCCCN2)cc1F
InChIKey: BMPXOSBRSFKGPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.94, ALogP 3.08, HBA 7, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2Cl)cc1
InChIKey: QRHFNJUMVNOJIR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.83, ALogP 4.27, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cc(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)c2nccn2c1
InChIKey: OIHUUYBKCWJFRK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.56, ALogP 4.48, HBA 6, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CCC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIKey: BJSXGRQZLIVLAA-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.45, ALogP 3.36, HBA 4, HBD 2, PSA 107.27, QED 0.62
Compound (SMILES): FC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIKey: VXFZOKLPMVMVEZ-JSOSNVBQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.71, ALogP 6.34, HBA 4, HBD 2, PSA 40.19, QED 0.36
Compound (SMILES): CO[C@@]12CCC[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IWNLIUUGJPKDCB-GRGSLBFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.41, ALogP 2.61, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: HXSLFSSMZJUPFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1O.F[B-](F)(F)F
InChIKey: BAGSXLUDVYKVIC-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 314.41, ALogP 4.81, HBA 1, HBD 1, PSA 24.11, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(OCC2CC2(F)F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1
InChIKey: GYXDBZSTIOVMLS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.57, ALogP 3.27, HBA 6, HBD 1, PSA 84.4, QED 0.5
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)C4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.Cl
InChIKey: FWTACYVVURLFSR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.57, ALogP 3.98, HBA 7, HBD 1, PSA 83.83, QED 0.59
Compound (SMILES): OCc1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: GLFPUHMSENBNSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 336.42, ALogP 0.86, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-XZOQPEGZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: LUWXMSPBOPXLBZ-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(CO)cc3)c12
InChIKey: BJQSJIPGTMBHKF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c12
InChIKey: IUCBNZCMMDEDRD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.44, ALogP 4.58, HBA 5, HBD 3, PSA 93.61, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: SACVQCSUJZLDFZ-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.98, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
InChIKey: IYYAIKPZMIMDEQ-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 580.69, ALogP 6.07, HBA 7, HBD 2, PSA 102.02, QED 0.23
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)s2)COc2ccccc21
InChIKey: ULDZVSQOTVSBOS-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.47, ALogP 2.89, HBA 5, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)ccc1N
InChIKey: YYXVQJJRUFHQSF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at closed state of GluA2Qflip isoform (unknown origin) expressed in HEK293 cells assessed as reduction in glutamate-induced current response in presence of 0.1 mM glutamate by whole cell assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.34, ALogP 2.98, HBA 7, HBD 1, PSA 98.74, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: ZXCPLQCOXKBYHJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CCC4)ccc31)OCO2
InChIKey: LQXABJNKFHBROP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 569.61, ALogP 5.51, HBA 7, HBD 2, PSA 124.29, QED 0.26
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc4oc(=O)ccc4c3)ccc2c1
InChIKey: LDQIHKKKXURECO-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 1, PSA 77.77, QED 0.36