lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(C(F)(F)F)c(Cl)cc21
InChIKey: AWFXAFKRCAUZBF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.63, ALogP 2.74, HBA 4, HBD 1, PSA 72.44, QED 0.95
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUMVVBYPWGEYJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.57, ALogP 3.84, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): N#Cc1c[nH]c2ncccc12
InChIKey: MUCWDACENIACBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 46522 nM (pChEMBL 4.329999923706055)
Descriptors: MW 143.15, ALogP 1.43, HBA 2, HBD 1, PSA 52.47, QED 0.61
Compound (SMILES): C[C@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: FJIAIVWJYPSIBO-PPHPATTJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nccc2ccccc12
InChIKey: RFEISLVQTOTGKD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 42.38 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.5, ALogP 3.79, HBA 6, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1)NO
InChIKey: NSZAPXHDCWRWIL-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 11.87 nM (pChEMBL 7.929999828338623)
Descriptors: MW 368.39, ALogP 1.95, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: GSNPTSMQCZFHTE-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.87, ALogP 4.54, HBA 3, HBD 1, PSA 72.63, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)n2C)c1
InChIKey: RHFRJOMKPVPGGP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.5, ALogP 3.43, HBA 7, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2Cl)cc1
InChIKey: VPZLUFUXSWACCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VLAOLJRMDZJSLN-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.4, ALogP 0.03, HBA 13, HBD 3, PSA 162.06, QED 0.39
Compound (SMILES): CCc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: FFERBSWFSCFUMJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.44, ALogP 4.67, HBA 4, HBD 1, PSA 68.01, QED 0.53
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccsc12
InChIKey: UCBQBGKYOOSEBV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: AQMBHDNBLFKZNE-ZDAZJVQBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.41, ALogP 1.99, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: DJHYVUQCNQUMID-YKORCUBHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 940.12, ALogP 4.72, HBA 7, HBD 6, PSA 201.49, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: ZPFUXSSYYGHHJE-HMPUUVGBSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1570.01
Compound (SMILES): CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1
InChIKey: NJCVMTGRSCLQAB-FQXDTITESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.59, ALogP 3.09, HBA 5, HBD 1, PSA 65.7, QED 0.76
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCC(F)(F)F)cc1
InChIKey: TZMYHVSAIPQPEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.4, ALogP 6.62, HBA 5, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc23)CC1
InChIKey: RISFMHAOBBKPJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.47, ALogP 3.79, HBA 5, HBD 1, PSA 78.25, QED 0.68
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIKey: WDXUYQTYTRACEI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.59, ALogP 4.75, HBA 8, HBD 3, PSA 140.2, QED 0.28
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccnc1)C(=O)O
InChIKey: FZFHXYLTPQLHFM-PEHGTWAWSA-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 274.21, ALogP 0.14, HBA 5, HBD 4, PSA 133.74, QED 0.54
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(C3CC(O)=Nc4[nH]nc(C)c43)cc2)c1
InChIKey: KVBOCAZZUXCBCJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.42, ALogP 4.93, HBA 3, HBD 4, PSA 102.4, QED 0.51
Compound (SMILES): Cc1ccc([C@H](C)N2CC[C@](CCC(N)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIKey: HFORRWJJJMFERI-KSFYIVLOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 384.45, ALogP 4.2, HBA 3, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: FRMYHFABGOUZJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.45, ALogP 4.74, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: TXIOKRWXRUIBEA-IBGZPJMESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 0, PSA 63.39, QED 0.54
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3cccc4ccccc34)n2)CC1
InChIKey: ZJCMJVPWMYOZEM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 334.43, ALogP 1.95, HBA 6, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BMHLIYLAFZGSSP-LTHYPCQCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1705.97
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2Cl)c1
InChIKey: FOVUYWGGUYNFBG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.85, ALogP 6.74, HBA 3, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12
InChIKey: OLMHRSLUDJARDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsomes CYP1A2 expressed in Escherichia coli DH5alpha coexpressing NADPH-P450 reductase using 7-ethoxyresorufin O-deethylation as substrate in presence of NADPH by UV absorbance analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 303.32, ALogP 2.81, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21
InChIKey: VXXXPCKZPJGNGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C)cc2)c1
InChIKey: FXMSEGHUPSBVNO-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.33, ALogP 2.8, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: JNNSOGDGPPJJGF-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: SWRJANJAYCBSIK-VQIMIIECSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(CC6CC6)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: MQQWUSICUOGGBD-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 509.61, ALogP 3.67, HBA 7, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: PBRTXVPCMZIRCX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.53, ALogP 1.04, HBA 5, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2cccc(C#N)c2)CC3)nnc1-c1ccccc1
InChIKey: VDNJPDREVJLHKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 57101 nM (pChEMBL 4.239999771118164)
Descriptors: MW 486.69, ALogP 5.22, HBA 7, HBD 0, PSA 60.98, QED 0.34
Compound (SMILES): COc1cc2nccc(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)c2cc1OC
InChIKey: IRQFLTMEMQDPGD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 606.77, ALogP 6.44, HBA 9, HBD 2, PSA 93.66, QED 0.14
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(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)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-UITJAXEYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1814.26
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(/C=C/c2ccccn2)cc1
InChIKey: MSOCXYZPEXKTBU-XTZACADRSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 523.66, ALogP 6.19, HBA 6, HBD 1, PSA 63.05, QED 0.25
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)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: CXEXQQMMFCHCTC-HYROADNPSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1082.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: SWKNMXYCUSMXEK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 619.55, ALogP 8.07, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccc(F)cc3c2=O)c1
InChIKey: GEYCFAWJGOLHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: IPCZOFVPJIRWGR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 504.64, ALogP 3.97, HBA 9, HBD 4, PSA 126.99, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(F)c3O)cc12
InChIKey: VVMFTDMSORZANW-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: SJXNPGGVGZXKKI-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.47, ALogP 7.41, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCOCCCCc2ccccc2)C1
InChIKey: HEHAZZLOEUQBDS-MUUNZHRXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 491.72, ALogP 6.11, HBA 5, HBD 1, PSA 48.19, QED 0.23
Compound (SMILES): O=C1Cc2cc(NC(=O)C[C@]3(O)CC[C@@H](Cc4ccccc4)CC3)ccc2N1
InChIKey: DONFPHULRWNWMV-LBEPJEHYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.47, ALogP 3.67, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NCCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GCCXQFZGJUSAIT-UGKGYDQZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: PZSHUFVSJWQTSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.57, ALogP 2.78, HBA 9, HBD 1, PSA 122.61, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PMEGRJGJNGWVMH-SMTGLJCTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1457.71
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCCCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: ZKJVYFGMTHOOKX-LHKMKVQPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 635.59, ALogP 3.08, HBA 6, HBD 5, PSA 114.29, QED 0.11
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NO)cc2)c2ccccc2n1
InChIKey: RWCDLIMVIHXPPI-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.53, ALogP 3.17, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCCN(C)C
InChIKey: NMTRIESBYMZKEO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 19.29 nM (pChEMBL 7.710000038146973)
Descriptors: MW 479.71, ALogP 5.12, HBA 4, HBD 2, PSA 57.5, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: PFCVWXAGCYCOIQ-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.43, ALogP 3.68, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): Cl.NCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: QUOKUKGZROFBOK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.67, ALogP 6.58, HBA 5, HBD 1, PSA 74.82, QED 0.25
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)cc1CS
InChIKey: OJGNJYVRHUYKQS-UHFFFAOYSA-N
Target: 5' exonuclease Apollo (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H816
Assay: Inhibition of human DCLRE1B
Measurement: IC50 = 149000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 244.31, ALogP 3.48, HBA 2, HBD 2, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2O)n1
InChIKey: FZRPUNZRTNIKIY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: HTGUUUGYJLAXFV-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 1, PSA 123.2, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: BTTNOHSIIOZGKK-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 485.54, ALogP 5.31, HBA 5, HBD 3, PSA 101.29, QED 0.36
Compound (SMILES): O=C(CC1c2cccc(F)c2N=C(N2CCN(CCN3CCCC3)CC2)N1c1ccc(C2CCCCC2)cc1)NCc1ccc(F)cc1
InChIKey: MLJATNOQNVVZNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 654.85, ALogP 6.98, HBA 6, HBD 1, PSA 54.42, QED 0.27
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl
InChIKey: DJKUHROUHJAMHJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.43, ALogP 1.54, HBA 8, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCCC(=O)O)cc3)ccc12
InChIKey: CVCOQEOZBAXHMY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 371.44, ALogP 4.8, HBA 4, HBD 1, PSA 68.01, QED 0.53
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4F)cc23)CC[C@]1(C)N
InChIKey: UXGFDBCIDTZXGM-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c(C)c1
InChIKey: WEDQYVGVENZPCA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/V654A double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 777.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 521.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.49, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: MOBLYRFFBQZZKA-DGWCAWEPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.5, ALogP 0.57, HBA 9, HBD 5, PSA 167.03, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2CCCN(Cc3ccccc3)C2)nc2ccc(Cl)cc2c1O
InChIKey: GELQJOQQFGAGAR-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 assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.92, ALogP 4.3, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1c[nH]c2ccccc12
InChIKey: MLLNAYHUDYUGTJ-HKBQPEDESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 574.77, ALogP 5.59, HBA 5, HBD 3, PSA 103.53, QED 0.15
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCN(CCN3CCCC3)CC2)N1c1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: BIODDABJQKPLQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 630.81, ALogP 6.46, HBA 6, HBD 1, PSA 54.42, QED 0.23
Compound (SMILES): CCN1c2cc(S(=O)(=O)O)ccc2/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: OOBRRWIPDXHHRZ-RSONZMNVSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1609.75
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCOC2)cc1F
InChIKey: CQELORVDHHELML-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: ZHYXJQQBKROZDX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccnc2[nH]cc(C#N)c12
InChIKey: XKQZKTOPUJYNJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 233.27, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2nc[nH]c(=O)c12
InChIKey: GBBSZTYFIKCEPZ-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.35, ALogP 4.02, HBA 3, HBD 2, PSA 70.77, QED 0.6
Compound (SMILES): COc1ccc(C2C[Se]c3ccccc3N2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: JRDBPSCAKAOXBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.41
Compound (SMILES): CNC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
InChIKey: TUHCLJSJDWBGHE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.52, ALogP 4.64, HBA 5, HBD 1, PSA 62.63, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3C(N)=O)c12
InChIKey: SOZKBBGIFXSTIM-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 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 134.47, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314
InChIKey: TYARCINDRAOWII-LPTAOCINSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 576.67, ALogP 3.37, HBA 7, HBD 1, PSA 109.52, QED 0.45
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2O)n1
InChIKey: DTOIPNVKTYNDGF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 305.29, ALogP 2.54, HBA 6, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(N)C3)nc12
InChIKey: MUUFHIOSFYMTJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 291.29, ALogP -0.03, HBA 4, HBD 3, PSA 118.1, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CNC2CC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: NMWURSLYBLOJKP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 405.49, ALogP 3.66, HBA 7, HBD 4, PSA 107.62, QED 0.37
Compound (SMILES): FC(F)(F)c1c(-c2ccc(CNC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: SCOBFXVAWLTPQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.92, ALogP 5.29, HBA 5, HBD 1, PSA 51.45, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](SC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: YDXIODVNUIXRFR-ITBHCLRTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.96, ALogP 2.68, HBA 7, HBD 3, PSA 88.38, QED 0.62
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCCN)ccc31)OCO2
InChIKey: KOOUDZAGMGUBEY-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 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 544.56, ALogP 3.67, HBA 8, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): CC1=C(CC(=O)NCCOc2ccc3ccc(=O)oc3c2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: NMYIRICXYKYTCN-YSMPRRRNSA-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 543.62, ALogP 5.58, HBA 5, HBD 1, PSA 91.6, QED 0.18
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(C)C(=O)N2
InChIKey: BNBIFSSTJDGSSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant GST-tagged BRD4 BD1 (44 to 168 residues) (unknown origin) incubated for 30 mins by alphascreen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.39, ALogP 4.53, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: SFNHWRUBLKGHQX-NMBNTWCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.301 nM (pChEMBL 9.520000457763672)
Descriptors: MW 416.52, ALogP 2.96, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): Cc1c(-c2ccc(O)cc2Cl)c(=O)oc2cc(O)ccc12
InChIKey: YZNFYTDMPQKGSS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in HEK293T cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn([C@H]4CCNC[C@H]4F)c3)c(OCC3CCC3)c2CC[C@H]1C
InChIKey: PUNQSGXCJKWUHV-OAEOJWKDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated histone H4 as substrate after 1 hr by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 440.56, ALogP 4.29, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: ZHDPMPLGMKQADI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.42, ALogP 3.73, HBA 5, HBD 3, PSA 95.59, QED 0.48
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
InChIKey: CLFZOSJHLFNVCB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.65, ALogP 5.19, HBA 8, HBD 1, PSA 92.68, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccnc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)c1
InChIKey: LSTYSAYLYXLIGS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged full length human HDAC6 expressed in baculovirus expression system in Sf9 insect cells using AMC-labeled RHKKAc as substrate by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.44, ALogP 3.6, HBA 8, HBD 2, PSA 117.27, QED 0.36
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)Nc4ccccc4)ccc3n2CCC(C)C)cc1
InChIKey: UYOHDNVAVCHIJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 441.58, ALogP 6.32, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12
InChIKey: RIPZTBUHRWUHNC-WSZRMNBISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.47, ALogP 2.98, HBA 5, HBD 1, PSA 88.6, QED 0.79