lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNNC(=O)c1ccco1
InChIKey: SGYJUALERQNTAU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5001 nM (pChEMBL 5.300000190734863)
Descriptors: MW 182.22, ALogP 1.31, HBA 3, HBD 2, PSA 54.27, QED 0.53
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)c3cc(-c4ccc5nonc5c4)cnc32)cc1
InChIKey: HTJCYMCXVJNNOY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.47, ALogP 5.6, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): N#Cc1cc(N2CCN(C(=O)CCCc3cccc4ncccc34)CC2)ccn1
InChIKey: IPURBTWHJGXECR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.47, ALogP 3.17, HBA 5, HBD 0, PSA 73.12, QED 0.67
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2-BD1 (K71 to N194 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(N)=O)cc1
InChIKey: AUQTVOUEZZLZQC-HBRZWPCVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.5, ALogP 3.95, HBA 3, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: WONJJWVBIAWJPD-DYYWXBNSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1334.61
Compound (SMILES): Cc1cc2cc(NC(=O)c3cc(C#N)cnc3N)ccc2[nH]1
InChIKey: YPKKWPRQRKITGX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 291.31, ALogP 2.58, HBA 4, HBD 3, PSA 107.59, QED 0.67
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CC2)cc1
InChIKey: VMVFOZNJUFEAKD-XGMIRAJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.6, ALogP 4.99, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)NCCOCCOc3cc4c(cc3-n3c(C(F)(F)F)nc5cc(C(=O)O)ccc53)C(C)(C)CCC4(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: VDEYRUOONDRBQO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21(DE3) incubated for 2 hrs by fluorescence assay
Measurement: Kd = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 869.74
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIKey: NYBPFTQDXXYNJM-XWHIBYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 650.87, ALogP 1.94, HBA 7, HBD 5, PSA 154.89, QED 0.14
Compound (SMILES): Cc1cccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)c1
InChIKey: IREXGFJFEDOICB-YPAWHYETSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): N[C@H]1C[C@@H](NC(=O)[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIKey: PCOXMPLAUHJMOF-QEYZDPKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 610.57, ALogP 5.36, HBA 4, HBD 2, PSA 89.26, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccccc3C)cc2)[C@H]1NC(C)=O
InChIKey: MESGIMNCFPBWQY-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 494.63, ALogP 4.53, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): CCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OCC
InChIKey: IBBHWFKDUYRVJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 508.55, ALogP 6.89, HBA 7, HBD 2, PSA 107.74, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc(OC)cc2OC)CC1
InChIKey: KQKYNNACYUZHGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.52, ALogP 3.76, HBA 8, HBD 0, PSA 73.36, QED 0.5
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4ccncc4)cc(C(C)C)nc23)c1Cl
InChIKey: GIGKPRNBCBVRHI-VWLOTQADSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 613.57, ALogP 6.21, HBA 6, HBD 1, PSA 101.49, QED 0.25
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)N1CCCCC1
InChIKey: CZWZJUIKPPGWRF-LHANBVJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 521.79, ALogP 8.59, HBA 3, HBD 1, PSA 49.77, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XONBLDFRXWTCMK-ZLJJRRBVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 4293.88
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: WPUMZMRMRVULBQ-KRWOKUGFSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 5.39, HBA 4, HBD 3, PSA 135.75, QED 0.07
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: TVFIFBBZNBHEJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat liver membranes incubated for 60 mins in presence of [3H]DTG by radioactivity method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.27, ALogP 4.68, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)C(c1ccccc1)S(=O)(=O)O
InChIKey: VRYUBUAPNAFCJK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 298.35, ALogP 1.71, HBA 5, HBD 2, PSA 96.36, QED 0.84
Compound (SMILES): Cc1cc(COC(=O)NCCNc2c3c(nc4ccccc24)CCCC3)c(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(COC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIKey: XEIQEXFDJREECO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 1 min in presence of H2O2 by Ellman's method
Measurement: IC50 = 608.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 839.88
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: DAYRIJHKKBSVNA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 41.76 nM (pChEMBL 7.380000114440918)
Descriptors: MW 503.59, ALogP 4.08, HBA 9, HBD 0, PSA 84.92, QED 0.4
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KBHINLUAWWNHMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]21
InChIKey: JXXVDKGGZIPBOC-RBSFLKMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.41, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1O
InChIKey: WFKVQXPBQFZREB-VXLYETTFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 3.37, HBA 8, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): Cl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4c[nH]c5ccccc45)C3)CC2)nc1
InChIKey: CLWKBFQPPQNENW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition and further incubated for 60 mins
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 406.49, ALogP 2.57, HBA 6, HBD 3, PSA 97.38, QED 0.46
Compound (SMILES): COc1ccccc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: PFPUXRWWYPANOO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)cc1OC
InChIKey: VUDNWXGUHVFDOI-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 389.33, ALogP 4.69, HBA 6, HBD 0, PSA 61.79, QED 0.51
Compound (SMILES): Nc1cc([C@H](CCCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: LMOGAFYXZVTWSB-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 343.43, ALogP 4.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Cc1cn(-c2ccccc2F)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
InChIKey: QPLCQEIYXYIJFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.49, ALogP 4.61, HBA 7, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: HIPCYTRMIFAFGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNCC(=O)O)cc1
InChIKey: OVSCGAZXZBQEAP-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.66, ALogP 3.68, HBA 7, HBD 4, PSA 134.16, QED 0.16
Compound (SMILES): O=C(c1cc2cccnc2n1-c1cc(F)c(Cl)c(F)c1)N1CC(F)C1
InChIKey: BHYZVZAIUBPCGR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.74, ALogP 3.75, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)F
InChIKey: LKIGFTVCOVDMIC-MYYSRTQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.52, ALogP 3.84, HBA 5, HBD 1, PSA 57.28, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-YBGOQADZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): CNC(=O)CN(Cc1cc(F)ccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: ZGLJKOYBLSOMNH-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 1.77, HBA 5, HBD 2, PSA 107.63, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@H](C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIKey: MCKVVSGRVQMFEY-UILWBTOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.61, ALogP 4.76, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2ccccc2c1
InChIKey: QGVGRVIBOJVENZ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): NC(=O)c1ccccc1Cn1cc(-c2ccc3cn[nH]c3c2)ccc1=O
InChIKey: IBHOTNCJTRATHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3cccc(F)c3O)n2)S1
InChIKey: FPBXLVWYCTZRGP-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.49, ALogP 3.23, HBA 7, HBD 3, PSA 94.81, QED 0.66
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ALFCHQITUJBNBS-LADGPHEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 610.59, ALogP 4.69, HBA 4, HBD 1, PSA 77.92, QED 0.5
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1
InChIKey: YVKPWJHOYDJGSJ-KRWDZBQOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.36, ALogP 4.45, HBA 6, HBD 1, PSA 94.84, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2oc(NCc3cccc(Cl)c3)nc12
InChIKey: KWIHKRFBOTYCIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.9, ALogP 3.94, HBA 6, HBD 2, PSA 87.83, QED 0.64
Compound (SMILES): NC(=O)c1[nH]c2c(F)cc(Cl)cc2c1-c1ccccc1
InChIKey: MITQLJWXYQCRAD-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.71, ALogP 3.73, HBA 1, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): CN1CCN(CCCNc2ncc3cc4cnccc4c(N)c3n2)CC1
InChIKey: NATLOXGWVZDAHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.46, ALogP 1.81, HBA 7, HBD 2, PSA 83.2, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(OC)c4)ccc([N+](=O)[O-])c3n2C)cc1
InChIKey: UVCSOPKMHHDNRM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 540.55, ALogP 3.97, HBA 10, HBD 2, PSA 151.03, QED 0.24
Compound (SMILES): C[C@H](O)COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: DGUJFZGHWXTQGW-INIZCTEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.54, ALogP 3.96, HBA 7, HBD 1, PSA 72.14, QED 0.49
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(OC(=O)N4CCOCC4)cc(OC(=O)N4CCOCC4)cc3o2)cc1)N1CCOCC1
InChIKey: ZOUMYMQPCYFGEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 609.59, ALogP 2.95, HBA 11, HBD 0, PSA 146.52, QED 0.43
Compound (SMILES): CC(C)(c1ccc(OCc2nc(NS(C)(=O)=O)cs2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIKey: HAKHMEYKSLQQEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 540.49, ALogP 5.56, HBA 7, HBD 1, PSA 101.31, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: WFJWSAXYKOABMS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 613.8, ALogP 7.36, HBA 6, HBD 1, PSA 92.2, QED 0.23
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIKey: NHDHOZYKTMAVEE-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 476.02, ALogP 4.68, HBA 6, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCCN4C[C@H]5C[C@@H]4CO5)cc2C3)oc(N2CCOCC2)c1
InChIKey: FMAIGHDZPIKVKX-ZJSXRUAMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.64, ALogP 4.05, HBA 8, HBD 0, PSA 64.38, QED 0.38
Compound (SMILES): N[C@@H](Cc1cn(-c2ccncc2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: JQBPIYQPGZAYGK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 333.32, ALogP 2.19, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1)C1CCCCC1
InChIKey: YTMGHAZUHBYZHH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.56, ALogP 4.37, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: BNTRGXQGSZZFCB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 357.41, ALogP 2.61, HBA 6, HBD 2, PSA 95.78, QED 0.87
Compound (SMILES): CCCCCCCCCCCCNC
InChIKey: OMEMQVZNTDHENJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 199.38, ALogP 4.13, HBA 1, HBD 1, PSA 12.03, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)cc1
InChIKey: SRUXNSXPUPXHIK-FNZWTVRRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.71, ALogP 3.45, HBA 5, HBD 4, PSA 133.47, QED 0.27
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4ccccc4)c3)C[C@H]2C1
InChIKey: MNWMZSHCGKEXJR-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 8333 nM (pChEMBL 5.079999923706055)
Descriptors: MW 454.53, ALogP 5.22, HBA 5, HBD 1, PSA 70.84, QED 0.45
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F
InChIKey: SRBUHKFXLGNPMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 4, HBA 4, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): CCc1nc2c(-c3ccnc(OC)c3)cnn2cc1OC
InChIKey: FBQRDQOHCIWKGC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 284.32, ALogP 2.37, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: XRLWIGUUSSYUSI-ZDXCBNKRSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2043.42
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)cc(C#N)c2n1
InChIKey: GXNXXXTWRVVISA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.39, ALogP 3.74, HBA 6, HBD 2, PSA 103.83, QED 0.66
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1
InChIKey: GXYPLAWPRXQOLU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.31, ALogP 3.55, HBA 9, HBD 2, PSA 124.15, QED 0.46
Compound (SMILES): c1csc(-c2cnc3c4cccnc4nn3c2)c1
InChIKey: CPAFEFBUZJTKTI-UHFFFAOYSA-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-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: YDBHYROCBRFPCV-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.46, ALogP 2.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F
InChIKey: PTPQHIJZNQQGCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.4, ALogP 3.68, HBA 6, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3cc4c(N)ncnc4cc32)C1
InChIKey: IFHJHNHCXHIJQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 490.57, ALogP 5.37, HBA 7, HBD 1, PSA 99.16, QED 0.33
Compound (SMILES): O=C1N[C@H](c2ccccc2)C(=O)N1c1ccc(F)c(C(F)F)c1
InChIKey: JJHCSBDMKPFGRD-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.27, ALogP 3.56, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2cccc(-c3ccco3)c2)C(C)C)cc1
InChIKey: ZOPNPQHLVNDVMZ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 391.51, ALogP 5.72, HBA 3, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIKey: PPQACQWCDKRLIO-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 443.55, ALogP 5.06, HBA 4, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(Cl)cc2)c2nonc12
InChIKey: POAFQZBOKZVXAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.69, ALogP 3.03, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CCCCCCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: SLAYAKCXBUILLY-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.29, ALogP 1.18, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): N#Cc1ccc([C@@H](O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIKey: OMOXUWIUESYJFL-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.81, ALogP 4.83, HBA 5, HBD 2, PSA 81.83, QED 0.62
Compound (SMILES): N#CC1CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)CC1
InChIKey: CSEJSYOPOIPGRC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.51, ALogP 3.79, HBA 7, HBD 3, PSA 118.35, QED 0.54
Compound (SMILES): CC1CCN(c2ccnc(NCCc3cccnc3)n2)CC1
InChIKey: STCJLASPKWDPCG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.41, ALogP 2.76, HBA 5, HBD 1, PSA 53.94, QED 0.92
Compound (SMILES): Cc1cc2nc(N[C@@H]3CCOC3)c(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)nc2cn1
InChIKey: URKCHVVWCGQBEA-QGZVFWFLSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 3.6, HBA 8, HBD 1, PSA 75.64, QED 0.54
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCC4CC[N+](C)(C)CC4)cc2)CCC3)cc2sccc21
InChIKey: UWAHLCQIGYPPJD-UHFFFAOYSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 17.26 nM (pChEMBL 7.760000228881836)
Descriptors: MW 543.76, ALogP 6.31, HBA 5, HBD 1, PSA 46.5, QED 0.28
Compound (SMILES): C[N+]1(C)CC=CC(O)C1.[I-]
InChIKey: RPYPTCYBUQCKHZ-UHFFFAOYSA-M
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of Desulfovibrio desulfuricans (strain G20) CutC assessed as reduction in TMA by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 128.19, ALogP -0.01, HBA 1, HBD 1, PSA 20.23, QED 0.36
Compound (SMILES): CCNC(=O)c1cc(C(=O)N(CC(=O)NC)Cc2ccccc2OC(F)F)c[nH]1
InChIKey: WOWDIQNXODFHPO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.4, ALogP 1.75, HBA 4, HBD 3, PSA 103.53, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: KPFMOUUROBVSGI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CCCCN(c1nc2c(C(=O)NS(C)(=O)=O)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XJTCGURFNSZSRO-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.65, ALogP 4.73, HBA 9, HBD 2, PSA 146.97, QED 0.25
Compound (SMILES): CC1CC1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: FERYRRAUZKPHQY-ADKAHSJRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.56, ALogP 3.87, HBA 5, HBD 2, PSA 91.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: WRDWCHVWULRSLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 366.44, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): CC(C)[C@H](C[C@H]1SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: JIWDAZJAHHBDEK-OXJNMPFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.5, ALogP 4.82, HBA 4, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4C)CC[C@]3(C)CC[C@]12C
InChIKey: QLWZDYWPUMSMAC-SUNMMQDUSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16543
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.77, ALogP 8.66, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: YVYVDXXWQANVCI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1)C1CC1
InChIKey: DDHJETPJICMDHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.55, ALogP 5.64, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): O=c1[nH]nc(-c2cccc(C(F)F)c2)o1
InChIKey: RCLFYANMOKILQT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 212.16, ALogP 1.97, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)NC1(C#N)CC1
InChIKey: TXNDJCXNKMIHRP-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.53, ALogP 3.22, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIKey: XEXZHTMEICBSBN-GICMACPYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 374.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.45, QED 0.72