lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@@H](C)CO
InChIKey: POMBIFQUJUHXAV-AWEZNQCLSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.92, ALogP 4.91, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc3ccccc3c1)c1ncncc12
InChIKey: QVDFUUYVVOAFGS-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.38, ALogP 4.77, HBA 5, HBD 2, PSA 88, QED 0.45
Compound (SMILES): CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(COCCF)cnc12
InChIKey: DCVUFHLTJMRFBO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 427.91, ALogP 5.43, HBA 5, HBD 1, PSA 67.17, QED 0.46
Compound (SMILES): COC(CNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1)c1cccc(Cl)c1
InChIKey: IJJKCIKIKDSAAT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 482.97, ALogP 3.92, HBA 8, HBD 2, PSA 115.49, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: DZIHITUUUPJMOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha in human HEK293 cells incubated for 60 mins by luminescence based analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.86, ALogP 5.44, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCC3)CC2CN(C)C)c1
InChIKey: CNNKSWQUFACVPO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 717.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.57, ALogP 3.41, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N3CCCc4cc(C(=O)O)ccc43)cc2)cc(C)c1Cl
InChIKey: KQLSOYSLAVZLOS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-xL (unknown origin) assessed as inhibition constant
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.96, ALogP 5.59, HBA 4, HBD 1, PSA 83.91, QED 0.52
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NCJPNQVCPACJMH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)C1
InChIKey: QXQOZVSPURYOAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.93, ALogP 4.61, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CC4)n3)ccc2C1
InChIKey: MGCUCAILCSYREM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.56, ALogP 3.41, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: HBGPQWXCRVPJIS-ACCUITESSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 60 mins by Hoechst 33342 dye based fluorescence assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.48, ALogP 5.4, HBA 5, HBD 1, PSA 77.52, QED 0.31
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(CC5CC5)c4)n3)cc2n1C(C)C
InChIKey: OFJHXXDFKSEHFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.48, ALogP 4.13, HBA 8, HBD 1, PSA 86.34, QED 0.53
Compound (SMILES): Cc1ccc(CCCC(C)(O)c2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1
InChIKey: HLNLAUBGEWOHTF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.53, ALogP 5.09, HBA 3, HBD 2, PSA 60.77, QED 0.59
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC3(CC3)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: DPHVSMCTVGYRRO-DEOSSOPVSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.93, ALogP 5.99, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): COc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: JHNNUPWYLCFGLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 447.47, ALogP 2.26, HBA 8, HBD 1, PSA 142.07, QED 0.56
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Cc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
InChIKey: AOLMNCAPVYTEHC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.87, HBA 6, HBD 0, PSA 70.81, QED 0.39
Compound (SMILES): CCCOc1ccc(NC(=O)C(C)(C)c2csc(NS(=O)(=O)C3CC3)n2)cc1
InChIKey: BOEWQRNBSGZWMC-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of human CTPS1 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.56, ALogP 3.75, HBA 6, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(C[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: ZOCYJBFYLLNYQK-KRWDZBQOSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.5, ALogP 5.5, HBA 5, HBD 1, PSA 96.1, QED 0.41
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: RWGBJIFEYPWQFY-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 293.28, ALogP -0.22, HBA 4, HBD 6, PSA 143.41, QED 0.34
Compound (SMILES): COc1cccc(CCNc2nc(N)nc(COc3cc(C)cc(N4CCCC4=O)c3)n2)c1
InChIKey: FUCOSSVBWWHVEU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.53, ALogP 3.13, HBA 8, HBD 2, PSA 115.49, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Cl)cc3Cl)C[C@@H]21
InChIKey: BDFIPRXCQILSGM-ZUHDPNGNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.39, ALogP 2.07, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CCNCC2)n1
InChIKey: LPIUMEILXDNKSE-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.49, ALogP 2.98, HBA 8, HBD 2, PSA 97.2, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccc(Cl)cc3)C4=O)nn2)cc1
InChIKey: CLELLOLWPKLTHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 75.94 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.94, ALogP 2.73, HBA 9, HBD 1, PSA 154.55, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)Cn2nnnc2N1C
InChIKey: XULTUONTNLFTDL-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 426.44, ALogP 2.46, HBA 8, HBD 3, PSA 133.3, QED 0.4
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4(O)CCCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: IWULMJQXAMPTDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 4.15, HBA 7, HBD 1, PSA 80.21, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3[C@@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: IGPRUALXJOEVNF-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.71, ALogP 6.9, HBA 5, HBD 1, PSA 81.06, QED 0.23
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ADALICFHUBRUES-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.27, ALogP 1.1, HBA 3, HBD 5, PSA 106.11, QED 0.43
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: HVYUOZHKFMGOAS-WBVMMGACSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 911.96, ALogP 0.2, HBA 12, HBD 11, PSA 345.06, QED 0.06
Compound (SMILES): COCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIKey: WRUDZUIYYFJOOR-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 423.9, ALogP 4.35, HBA 5, HBD 1, PSA 76.72, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIKey: NNCVCMDUQDAWGY-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 109.5, QED 0.6
Compound (SMILES): C[C@@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
InChIKey: DORQQPRGWXDMDY-CQSZACIVSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): O=C1CC2CCc3sccc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: KMKOTLZTNMZGJF-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.63, ALogP 3.84, HBA 5, HBD 0, PSA 39.15, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(F)cc3)C2=O)cc1
InChIKey: QFLVSTGHVZRVMH-JOCHJYFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.48, ALogP 3.91, HBA 3, HBD 3, PSA 104.53, QED 0.55
Compound (SMILES): C/C=C1\CN2CC[C@@]34c5ccccc5N(Cc5ccccc5)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: GHNOYQGNCIPRAH-OIAMUCEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.56, ALogP 3.88, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1nc(C#CC(C)(C)O)cc2c1ccn2-c1ccnc(N)n1
InChIKey: PDVDTMFIACGVSQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.36, ALogP 1.53, HBA 7, HBD 2, PSA 99.08, QED 0.69
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(=O)(=O)C3CC3)c2C#N)cc1
InChIKey: VTAXIHMISZQRAG-RUZDIDTESA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 555.66, ALogP 5.03, HBA 8, HBD 2, PSA 134.07, QED 0.28
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C)CC1
InChIKey: GOUJVFNVUHCYBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.53, ALogP 2.56, HBA 9, HBD 2, PSA 105.2, QED 0.46
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: QJWZYKCDRAQMJK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.41, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): CCCOc1c(CCC)cc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: UYODUNYIATWXJO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 6.75, HBA 3, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CCC4)ccc3c2)CC1
InChIKey: XQEKUKQGJVFDDA-IYARVYRRSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.49, ALogP 3.96, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): Cc1ccc(-n2ccc3c(Nc4cnoc4)ncnc32)cc1C
InChIKey: PMKZUBKMZOBTMV-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3.77, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2)cc1
InChIKey: AGOXYSCLWDDVCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.35, ALogP 4.27, HBA 5, HBD 4, PSA 123.12, QED 0.39
Compound (SMILES): CC(C)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: PZVGLSOQDSMCHD-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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.56, ALogP 4.43, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21)NCc1ccccc1
InChIKey: RCOOYZUDBHDXOZ-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 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 536.51, ALogP 5.41, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4ccncc4Cl)cnc3[nH]1)CC2
InChIKey: ZGZATUCGLSWXHC-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 in human KYSE-520 cells assessed as inhibition of ERK phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464, ALogP 4.4, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: AMINIFOLNFYOOD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta type (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1Cl)c1ncncc12
InChIKey: SMLDKEAJRLUQKG-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.77, ALogP 4.27, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccoc5c4)nn32)CC1
InChIKey: RRDIEPDENZRYJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.51, ALogP 3.19, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)CS2)s1
InChIKey: IGDKXVLFRWIDKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 214.28, ALogP 0.7, HBA 6, HBD 1, PSA 67.24, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](C2=Nc3cc(I)ccc3CN2Cc2ccccc2)C(C)C)cc1
InChIKey: HNRLUIRQIGNFSI-MUUNZHRXSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to LC3B (unknown origin) assessed as dissociation constant
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 594.54, ALogP 6.16, HBA 4, HBD 1, PSA 61.93, QED 0.3
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: LCMVEKLQOUIJTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 378.86, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1
InChIKey: JLUXIHDOQQZMIZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)ccn1
InChIKey: UYPLBIIEBVKZPV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.53, ALogP 4.48, HBA 7, HBD 2, PSA 108.29, QED 0.47
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(N)cc(C(C)(C)C)c3)c2C)c1
InChIKey: XQDOBDMVBRMCDS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.49, ALogP 3.72, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): COCCOc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIKey: RWALQNUYYICDCM-UMBWAWJWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.95, ALogP 2.78, HBA 9, HBD 3, PSA 119.98, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: CWZASMGFZPLUJA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 518.43, ALogP 5.56, HBA 8, HBD 1, PSA 119.27, QED 0.32
Compound (SMILES): O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIKey: QRDFCYMUXHUTCS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human MIA PaCa-2 cells assessed as reduction in Fructose-2,6-Bisphosphate production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.44, ALogP 2.85, HBA 7, HBD 4, PSA 133.16, QED 0.41
Compound (SMILES): CC1(C)Cc2c(c(-c3ccc(F)cc3)nn2C(=O)N2CCN3CCC2CC3)CO1
InChIKey: MLPSFSOANGAWIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.48, ALogP 3.29, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: FTSSQIDVPOPJTQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.52, ALogP 5.02, HBA 4, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3cccc(N)c3)ccc2F)c1
InChIKey: GBDDXSAKQKODCG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.56, ALogP 5.84, HBA 6, HBD 3, PSA 108.19, QED 0.18
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCO)cc4)nn23)cc1
InChIKey: LACOTCUHEDDNGC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 16.69 nM (pChEMBL 7.78000020980835)
Descriptors: MW 403.47, ALogP 3.11, HBA 7, HBD 2, PSA 103.31, QED 0.48
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cccnc5)ccc4n3)cn2)CC1
InChIKey: GVTSSKLVTGYFQW-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.55, ALogP 4.22, HBA 9, HBD 1, PSA 93.88, QED 0.46
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(SC)cc(-c2cnc(N)c(OC(F)F)n2)n1
InChIKey: WQQYNNJZQBRUAR-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.48, ALogP 2.26, HBA 10, HBD 1, PSA 119.59, QED 0.52
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5NC(=O)C4C3)c(C#N)nnc12
InChIKey: RGUPIMAJDYTHPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 404.41, ALogP 2.3, HBA 7, HBD 1, PSA 94.38, QED 0.7
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: XIYLKDBXWAJZIS-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1030.23
Compound (SMILES): Nc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: IOYGAWXBNPFOKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.38, ALogP 5.28, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OCCCN5CCCC5)CC[C@@]43C)[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: FBJPHKBMEPBIQC-FLMSMKGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 454.74, ALogP 6.28, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
InChIKey: NVDXHXCRQAOJQR-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 479.58, ALogP 3.32, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2cc3oc(-c4cccc(F)c4)cc3cc12
InChIKey: SKVONSLWYHHDMW-PNQUVVCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.39, ALogP 6.81, HBA 5, HBD 1, PSA 67.74, QED 0.18
Compound (SMILES): CCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: VPKRKNQWMOOMMJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.37
Compound (SMILES): C[C@@H]1CCN(C(=O)C(C)(C)C#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: GYUXLQMAEBVNBP-RISCZKNCSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.43, ALogP 2.17, HBA 5, HBD 2, PSA 110.57, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
InChIKey: HEVVNKYNJCSHFA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.35, ALogP 3.49, HBA 5, HBD 2, PSA 88, QED 0.56
Compound (SMILES): Cc1csc([C@]2(CN)[C@@H]3CN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)CC[C@@H]32)n1
InChIKey: BDJJZYXDJQVPIV-VVYDWRJNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.43, ALogP 4.44, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccccc5)nn34)cc2s1
InChIKey: WTVCPJCTIVZLQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human MET Y1235D mutant incubated for 1 hrs by ELISA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.66, ALogP 4.01, HBA 10, HBD 2, PSA 109.57, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPHRYTDSZLSLKK-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged Sirt2 (50 to 356 residues) expressed in Escherichia coli using r ETDKmyr as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 677, ALogP 2.43, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCCCNNC(=O)c1ccc(Cl)cc1
InChIKey: SOFXANVWFFBJSR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.71, ALogP 2.37, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: NLQLHNHRQGQHQD-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.42, ALogP -0.5, HBA 5, HBD 4, PSA 133.05, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)nn2)cc1
InChIKey: QNJQVLYQHWMMHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 561.53, ALogP 1.8, HBA 11, HBD 1, PSA 173.01, QED 0.26
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): C#Cc1cc(Oc2cccnc2)cc(N2Cc3ccccc3S2(=O)=O)c1
InChIKey: XIOGALHZYZVCEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as cAMP accumulation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.41, ALogP 3.56, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: ADABNAXLEVJLHU-XXBNENTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 31640 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 4.91, HBA 4, HBD 2, PSA 83.44, QED 0.44
Compound (SMILES): Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: UJWVFOZDAGJLCH-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at human SST1 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.53, ALogP 5.52, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): OC[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HOGXFHNYQVRCAK-FZCXUOGJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.89, ALogP 1.36, HBA 8, HBD 4, PSA 116.32, QED 0.54
Compound (SMILES): O=C(c1sc(-c2ccccc2O)nc1O)N1CCCO1
InChIKey: BKUQCBLRBYEPFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in cold stimulated Ca2+ efflux preincubated for 5 mins followed by cold stimulation and measured for 3 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 292.32, ALogP 2, HBA 6, HBD 2, PSA 82.89, QED 0.88
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: AGBHROMNNPQXGK-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.43, ALogP 2.53, HBA 8, HBD 2, PSA 117.51, QED 0.54
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ZFHYCZOXNRBREO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.36, ALogP 2.48, HBA 5, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): CN1C[C@@H]2CC[C@H](C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
InChIKey: OXJWXQVCCWDQJS-DZGCQCFKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human FGFR4 (460 to 802 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.44, ALogP 1.75, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2COC2)c2ccccc21
InChIKey: KPXRVFTXTHPVCY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.33, ALogP 5.05, HBA 5, HBD 0, PSA 54.9, QED 0.55
Compound (SMILES): CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1.Cl
InChIKey: GPFWTAVHQKERKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Affinity Biochemical interaction: (Inhibition of enzymatic activity, D+ used as substrate for PAR formation) EUB0002633aCl PARP1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 298.32, ALogP 3.06, HBA 3, HBD 2, PSA 68.26, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OC(C(C)C)C(C)C)cc1
InChIKey: CAKPSXBSEIXTPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.6, ALogP 6.55, HBA 5, HBD 3, PSA 104.82, QED 0.26
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/NCc1ccccc1
InChIKey: OUQJURKOHGCYMX-KAMYIIQDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 279.3, ALogP 2.46, HBA 4, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
InChIKey: ZUCAWWSJZRVUAX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74