lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncnc2cc(OC)c(OCCN3CCOCC3)cc12
InChIKey: NEWANAUWTDNRAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 449.51, ALogP 3.22, HBA 8, HBD 2, PSA 97.84, QED 0.48
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)C1
InChIKey: NWACIBVYYUDVDY-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.41, ALogP 2.79, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: OFNZEWQMINRXML-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.45, ALogP 4.25, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): O=C1NCCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C(=O)NCc1ccccc1
InChIKey: WJBZDMXLXHXOQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.47, ALogP 2.54, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc([C@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-HNNXBMFYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) demethylase activity
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccccc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: MIGMVNLEEQGLLP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 518.67, ALogP 3.17, HBA 7, HBD 2, PSA 102.18, QED 0.23
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: HKJPSKQLHUWRSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 643.88, ALogP 5.82, HBA 8, HBD 0, PSA 78.22, QED 0.19
Compound (SMILES): CC(C)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12
InChIKey: GYWUHMFTMUREBX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.38, ALogP 2.39, HBA 8, HBD 2, PSA 104.34, QED 0.74
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2cc(C)ccc2CNC(=N)NC1=O
InChIKey: SQAMSQGRJRHPLL-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.76, ALogP 4.35, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HNRCOVCQYPHDKH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]RHM-1 from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 622.77, ALogP 7.61, HBA 10, HBD 2, PSA 144.89, QED 0.09
Compound (SMILES): CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: DLFGZBZOIOZRSV-FLJXZVEISA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.54, ALogP 3.32, HBA 4, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): Cc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: CSGVPSREBBDGTO-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.91, ALogP 4.47, HBA 6, HBD 1, PSA 99.3, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: HCKWZGBREFFBGT-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528, ALogP 5.58, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CC1=CCCC2C1(C)CCC(C)C2(C)CC/C(=C\C(=O)O)CO
InChIKey: RHULDSMZUNDRJY-FOWTUZBSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX using arachidonic acid as substrate incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 30.51 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.47, ALogP 4.57, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: HBHOBCZCVGHUSQ-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.66, ALogP 5.48, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CCC(N)CC2)n1
InChIKey: JZGNXPVLEVFLKG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.52, ALogP 3.5, HBA 8, HBD 2, PSA 111.19, QED 0.44
Compound (SMILES): NCc1cccc(-n2nc(C(N)=O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: UMNCVWUVWBVXCX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 512.59, ALogP 3.91, HBA 6, HBD 4, PSA 128.06, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CN(c1nccc(Nc3ccc4[nH]ncc4c3)n1)C2
InChIKey: SWHUIIODYNUMNO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using KKRPQRRYSNVF as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in presence of ATP by Z'-LYTE fluorescence plate reader assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.41, ALogP 3.63, HBA 6, HBD 2, PSA 78.96, QED 0.58
Compound (SMILES): CN1CCN(CCOC(=O)c2ccc3ccccc3c2)CC1
InChIKey: XANINQRTAHTGQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.39, ALogP 2.24, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCCSC(=S)N3C(C)CCCC3C)ccc12
InChIKey: JLHNPMPZJUKIDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition and measured for 15 to 20 mins by Amplex Red assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 440.03, ALogP 5.8, HBA 5, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: PKUGNOQUKOKJNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.57, ALogP 8.59, HBA 5, HBD 0, PSA 33.2, QED 0.22
Compound (SMILES): COc1cccc(Cc2cc(C)nn([C@@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-HNNXBMFYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPR2 stably transfected in Flp-In-CHO cells assessed as increase in intracellular calcium mobilization incubated for 1 hr by Fluo-4 AM dye based fluorescence plate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): CC1(C)CN(c2ccc(-c3ccccc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1cnc(Cl)cn1
InChIKey: OTLMDKSLNKNQJK-QFIPXVFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.93, ALogP 4.89, HBA 5, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): NCCCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: FPCBWBHSQIVWBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 494.03, ALogP 6.6, HBA 4, HBD 2, PSA 67.59, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(F)(F)F)n1
InChIKey: OBNOGIWVGBFGEH-SECBINFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 574.43, ALogP 3.99, HBA 9, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Cl)o5)CC4)c3)n2)cn1
InChIKey: ZRUKHRCMPDNXJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.95, ALogP 5.64, HBA 7, HBD 0, PSA 77.42, QED 0.35
Compound (SMILES): Fc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: FXXDXVDOHUAMFC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.92, ALogP 6.03, HBA 2, HBD 1, PSA 27.63, QED 0.54
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-RRPNLBNLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4C(F)(F)F)ccnc32)cc1
InChIKey: YUVIYEWZWGOJGZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.29, ALogP 4.04, HBA 5, HBD 0, PSA 56.49, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)[C@H]2C[C@@H](Cl)C2)c1
InChIKey: QLGFITMILZNZCU-GASCZTMLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.89, ALogP 3.92, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)c2ccccc2C1=O
InChIKey: KJXSXVBYEBIWOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.46, ALogP 3.35, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OGWKZGFYTVDPTK-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 612.67, ALogP 5.35, HBA 6, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccc(S(N)(=O)=O)cc4)c3c2)Cn2nnnc2N1C
InChIKey: SAMNRNQCGPDRMF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 465.5, ALogP 1.23, HBA 9, HBD 3, PSA 164.78, QED 0.4
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-SXOMAYOGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 40440 nM (pChEMBL 4.389999866485596)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RCKNGMDTCNCLSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.45, ALogP 2.45, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1
InChIKey: LQXRCKBTNAXXHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of Halo-tagged KDM4A tudor domain (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 648.34, ALogP 6.29, HBA 3, HBD 0, PSA 35.53, QED 0.13
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: PWUHEYLDBRSIRJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.94, ALogP 4.64, HBA 5, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): COCc1cccc(NC(=O)c2cc3ccccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
InChIKey: UYNUWRYEWOFGTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant MAO-A (unknown origin) by Spectrometric analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 499.61, ALogP 5.29, HBA 6, HBD 2, PSA 73.75, QED 0.33
Compound (SMILES): O=C1NCC(c2ccccn2)[C@@H](O)c2cc(Cl)c(Cl)cc21
InChIKey: INMXVPIDJYQHLS-SBNLOKMTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 323.18, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(CCc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: NERFLINBYIHYSS-FMQUCBEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.55, ALogP 6.65, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCCCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: DMASMODATALSAD-CJNGLKHVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.47, ALogP 2.69, HBA 4, HBD 2, PSA 90.02, QED 0.68
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)CC(=O)N3)Cn2nnnc2N1C
InChIKey: UTPIVYKECWHODE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.33, ALogP 0.53, HBA 7, HBD 2, PSA 105.04, QED 0.83
Compound (SMILES): O=C1C(Nc2ccccc2N2CCNCC2)=CC2=NS(=O)(=O)C3=CC=CC1C32
InChIKey: VPDDBBAKQXKGBG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human STAT3 by biolayer interferometry analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.47, ALogP 1.45, HBA 6, HBD 2, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(-c4ccccc4)cc(C(C)(C)C)c3)c2C)c1
InChIKey: TUVYLWKGZSXOJQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.57, ALogP 5.81, HBA 6, HBD 1, PSA 78.27, QED 0.38
Compound (SMILES): CC1=CCCC2C1(C)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIKey: LVSCWEDTMWAASP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX using arachidonic acid as substrate incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 14.38 nM (pChEMBL 7.840000152587891)
Descriptors: MW 318.46, ALogP 4.37, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Nc1ccccc1-c1ccc(-c2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIKey: HECWVCKUKSDZDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 451.35, ALogP 5.47, HBA 5, HBD 2, PSA 80.9, QED 0.4
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CCCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: RNYMDCBBWIXDEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.32, ALogP 3.32, HBA 8, HBD 1, PSA 118.47, QED 0.48
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: FOOANEDKZWYYSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.47, ALogP 4.05, HBA 3, HBD 1, PSA 36.86, QED 0.64
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CC[C@H](N)[C@@H]2CO)n1
InChIKey: WMCIDVUEXGFQQT-LPHOPBHVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C(=O)C(C)C)c1O
InChIKey: YYPXPFQWFRXFCA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human SOAT2 expressed in mouse AC29 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.46, ALogP 4.69, HBA 5, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cccs2)cc1
InChIKey: RACKKKXGNSNHLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.49, ALogP 3.89, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)CO)CC2)c2ccccc21.Cl
InChIKey: PMJILQKGBKOQNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 372.51, ALogP 2.83, HBA 5, HBD 2, PSA 70.39, QED 0.82
Compound (SMILES): COc1ccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: LOYVDLUSJQJLKN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based FLIPR-fluorometeric assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.34, ALogP 3.86, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-SXOMAYOGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 23140 nM (pChEMBL 4.639999866485596)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-TYCQWZJGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant in presence of haloperidol measured for 120 mins by scintillation counting analysis
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: UIIMEJDKBXGCCI-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR del19/T790M using biotinEEPLYWSFPAKKK-NH2 as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.44, ALogP 2.05, HBA 8, HBD 1, PSA 108.39, QED 0.66
Compound (SMILES): Cc1cc(Cn2nc(Cl)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: YETRMVOJZJWDLM-VXGBXAGGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.21, ALogP 2.87, HBA 5, HBD 0, PSA 63.61, QED 0.86
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ISNLUZCEVAWEFH-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 600.76, ALogP 5.54, HBA 7, HBD 2, PSA 66.07, QED 0.29
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccc(Cl)cc2)OC[C@H]1O.[Cl-]
InChIKey: FFUNXIUKLWDUFV-IZZWIDMSSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.89, ALogP -0.81, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): Cc1ccncc1-c1ccnc2c(-c3ccccc3)noc12
InChIKey: OWVOTTWEHRSZMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.32, ALogP 4.26, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)cccc3C1=O)CC2
InChIKey: IQVNMCIAEZVRGL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 668.84, ALogP 5.45, HBA 8, HBD 0, PSA 91.86, QED 0.16
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)s1
InChIKey: DPCDLRLXYKKSMC-WQLSENKSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 345.45, ALogP 2.8, HBA 7, HBD 1, PSA 70.48, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: WWKQQRVQGOUIMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 436.6, ALogP 6.03, HBA 5, HBD 1, PSA 54.7, QED 0.25
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(C)cn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: JVKFOVOCSXSKPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.89, ALogP 5.75, HBA 5, HBD 1, PSA 51.97, QED 0.48
Compound (SMILES): COCCCC(=O)N(C)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: FKEYBQUXJBIQQC-GNAFDRTKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 511.07, ALogP 3.99, HBA 6, HBD 0, PSA 67.67, QED 0.36
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3cc(C4CC4)ncc3c2)C1
InChIKey: XOMONZPKDUAEKB-XFHMXUHZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 297.36, ALogP 2.15, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: PXMDNOCHJZJAFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.4, ALogP 3.74, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc(C)[nH]c2c1=O
InChIKey: POICMTYCJMMADL-ONEGZZNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.47, ALogP 3.35, HBA 4, HBD 1, PSA 67.33, QED 0.69
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(Cl)c4)ncnc32)cc1C
InChIKey: JIMJSSCKCHZCRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.83, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: UZKLZUYEAQMEHQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.6, ALogP 4.19, HBA 4, HBD 3, PSA 87.46, QED 0.36
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1cccc(F)c1)c1ncncc12
InChIKey: BAABXZIJMLOGRY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.36, ALogP 3.67, HBA 5, HBD 2, PSA 88, QED 0.53
Compound (SMILES): O=C1/C(=C(\O)c2cccc(Br)c2)Sc2ccccc21
InChIKey: UTNUAZFAJIZSBF-FYWRMAATSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.21, ALogP 4.66, HBA 3, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C(N)=O)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RULYMXTUXOPDIG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.41, ALogP 0.66, HBA 6, HBD 2, PSA 133.96, QED 0.8
Compound (SMILES): Cc1c(C(=O)N[C@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: OWORSODZTADOQX-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.55, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.59
Compound (SMILES): Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn2n1
InChIKey: LCWJETAJRKSWDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.32, ALogP 1.62, HBA 5, HBD 2, PSA 83.28, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
InChIKey: HCMUJYQLFRUOAW-LJEWAXOPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 855.17, ALogP 8.25, HBA 11, HBD 4, PSA 192.94, QED 0.03
Compound (SMILES): O=c1c2cncn2c2ccc(Br)cc2n1Cc1cccnc1
InChIKey: DXRFLGVWSRQJHG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.19, ALogP 2.86, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3c(F)c(F)cc3c(=O)[nH]2)cc1
InChIKey: OKVSYWJACIIIKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 304.3, ALogP 2.8, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CCN(CC)CCOc1ccc2c(=O)cc(-c3ccc(OC)cc3)oc2c1
InChIKey: HDCMDGLXHFWWIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.45, ALogP 4.19, HBA 5, HBD 0, PSA 51.91, QED 0.6
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2
InChIKey: GGXPLAVPWWUICR-QJDQLVHXSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.52, ALogP 3.5, HBA 7, HBD 1, PSA 90.86, QED 0.69
Compound (SMILES): c1ccc(C2(c3ccccc3)OC[C@H](CNCCOc3ccccc3-c3ccncc3)O2)cc1
InChIKey: NOUZOGGHCLLGOM-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at rat hippocampal 5-HT1AR
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.55, ALogP 5.03, HBA 5, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)C1
InChIKey: KKRQJBUGHSFQDU-XFHMXUHZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.37, ALogP 1.48, HBA 5, HBD 2, PSA 78.35, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: LOSIFPMBGPRRNJ-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 513.02, ALogP 4.7, HBA 4, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): O=C1NCCc2c1cnn2-c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIKey: VASPFLVEEOBQOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 390.34, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: GHTORLCXAYWNJL-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 550.49, ALogP 2.5, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): CCc1cc[n+](CCCOc2ccc3c(=O)cc(-c4ccc(OC)cc4)oc3c2)cc1
InChIKey: KDZHELLCLDWNFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.5, ALogP 4.79, HBA 4, HBD 0, PSA 52.55, QED 0.31
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(C)(O)CC(C2CCOCC2)O3)cc1
InChIKey: CWJWWCJTNRNNCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.66, ALogP 4.89, HBA 5, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C/C(C)=C/Cl)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: CWLDDHHTMAJFMM-LKVOOIPRSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant kallikrein 7 (23 to 252 residues) using MCA-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1021.61
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: RKUJNYIUSSLNNZ-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.53, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): Cc1cc(=O)c(O)c(CO)n1CCCn1cc(COc2cc3ccccc3oc2=O)nn1
InChIKey: KGEFCJWVCMQACO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.44, ALogP 1.72, HBA 10, HBD 2, PSA 132.61, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: HRRLKCWFIQQCIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.47, ALogP 2.26, HBA 8, HBD 1, PSA 142.07, QED 0.56
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCO)cc1OC
InChIKey: LTKRFNKOSOBSBZ-SFHVURJKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 2.01, HBA 8, HBD 5, PSA 125.55, QED 0.31
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)N/N=C3\c4cc(OC)c(OC)cc4CC3CC3CCN(Cc4ccccc4)CC3)ccc2c1
InChIKey: CSWOSIGYTTVABX-POZMXKMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 605.78, ALogP 6.96, HBA 6, HBD 1, PSA 72.39, QED 0.2
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccco3)c(CC(=O)O)n2C1
InChIKey: MZXCEZCVCGFPIG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.4, ALogP 4.62, HBA 3, HBD 1, PSA 55.37, QED 0.76
Compound (SMILES): C=C(O)C1(CN2C[C@H](CN3CCC(c4cc(CC)nn4CC)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: XVEPYGFFPWSZBF-LITSAYRRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 508.73, ALogP 6.13, HBA 5, HBD 1, PSA 44.53, QED 0.41
Compound (SMILES): C[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O
InChIKey: KCJDQTLZAGPZQB-WBYKRSRGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR-gamma incubated for 1 day by radioligand binding assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 366.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.06, QED 0.37