lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)(F)C5)cc4)cc3c21
InChIKey: FZXAMCJHGDJPPM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.55, ALogP 3.27, HBA 7, HBD 2, PSA 93.42, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIKey: KODBLYGFRKCPBS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 539.71, ALogP 6.06, HBA 6, HBD 2, PSA 81.33, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: JACUNCNAGINCQW-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 517.54, ALogP 3.71, HBA 9, HBD 0, PSA 89.27, QED 0.4
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)ccc1Cl
InChIKey: FNNNBFYNDLVVGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)c1cc(Cl)nc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1
InChIKey: MJTXQVLFZPHAOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.1, ALogP 5.65, HBA 6, HBD 2, PSA 118.37, QED 0.24
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cccc(C#N)c3nc21
InChIKey: YNOAFCBGYPJYHV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.39, ALogP 2.45, HBA 7, HBD 3, PSA 143.84, QED 0.49
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6)c5c4)[nH]n3)cc2)CC1
InChIKey: JTYYECWUMLHCSJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 505.63, ALogP 5.23, HBA 6, HBD 3, PSA 90.87, QED 0.28
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccccc1)C2)c1ccccc1
InChIKey: NISPCYIDMOQVLW-PSWRPDDJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.46, ALogP 4.21, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CSCCn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: PMJPTLHLUCIQRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.61, ALogP 3.02, HBA 6, HBD 1, PSA 74.23, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: KGKBNSYYGXHYPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COc1ccc(C(=O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-DTKTUBKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): COc1cc(C(=O)NCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: RNIJLXCNROLXFF-PYDFUJFNSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1185.09
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1
InChIKey: OEJLNUAEUPASMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 393.4, ALogP 3.72, HBA 8, HBD 3, PSA 114.3, QED 0.45
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: BFOSEOLXWOXFQF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CBP bromodomain (R1081 to G1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 100.67 nM (pChEMBL 7)
Descriptors: MW 436.44, ALogP 3.43, HBA 7, HBD 2, PSA 97.86, QED 0.45
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C(=O)N(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: ZJEFTVYPNMDZPG-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.59, ALogP 3.82, HBA 6, HBD 1, PSA 89.35, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@H]1CN(Cc3ccccc3)C[C@@H]12
InChIKey: BZGBCMQYDJZLBR-HKUYNNGSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): C#CCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIKey: IINNPWUWJAFATL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 532.69, ALogP 7.4, HBA 3, HBD 1, PSA 35.16, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)COCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: QRYILJVNTYJYEU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 694.7, ALogP 0.42, HBA 11, HBD 6, PSA 238.64, QED 0.05
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C)C1)c(=O)n2C
InChIKey: BKFQDJSERMBSAM-HNNXBMFYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.46, ALogP 2.61, HBA 8, HBD 1, PSA 80.87, QED 0.58
Compound (SMILES): Cn1cc2cc(-c3ccc(NC[C@@H]4CC45CCN(CC4CCOCC4)CC5)nn3)ccc2n1
InChIKey: HQZKTVUTROSHLA-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.6, ALogP 3.97, HBA 7, HBD 1, PSA 68.1, QED 0.62
Compound (SMILES): Nc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: PBTNIQXFONVAPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.29, ALogP 3.78, HBA 3, HBD 3, PSA 66.73, QED 0.65
Compound (SMILES): CC1(C)c2cc(N3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: LWMPTEZPBQOOSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.61, ALogP 5.72, HBA 6, HBD 0, PSA 64.8, QED 0.32
Compound (SMILES): O=C(O)/C=C1\CCCc2c(/C=C/c3c(Cl)cccc3Cl)cccc2C1O
InChIKey: JVXBXDVALLBIBY-CYZWUHAYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 389.28, ALogP 5.54, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3ccc(CN4CCCCC4)cc3)cc2C1=O
InChIKey: GVOVNRNBMZTWHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 576.73, ALogP 5.01, HBA 7, HBD 1, PSA 83.36, QED 0.33
Compound (SMILES): O=S(=O)(N1CCNCC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccnc1
InChIKey: UVZLMQMSSNANJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Activity Inhibition Assay: HDAC enzyme activity was measured using a HDAC Fluorimetric Drug Discovery Kit (BML-AK511, 516, Enzo Life Science). For the HDAC1 enzyme activity test, human recombinant HDAC1 (BML-SE456) was used as an enzyme source, and Fluor de Lys-SIRT1 (BNL-KI177) was used as a substrate. A 5-fold dilution of the compound was seeded into a 96-well plate, and then 0.3 μg of the enzyme and 10 μM of the substrate were added to each well of the plate and allowed to react at 30 for 60 minutes. Then, Fluor de LysDeveloper II (BML-KI176) was added thereto and allowed to react for 30 minutes, after which the fluorescence value (Ex 360, Em 460) was measured using a multi-plate reader (Flexstation 3, Molecular Device). The HDAC6 enzyme was tested using human recombinant HDAC6 (382180) (Calbiochem) according to the same protocol as the HDAC1 enzyme activity test method.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.45, ALogP 2.45, HBA 7, HBD 1, PSA 104.46, QED 0.53
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: KNBQLYVTGCPHDR-UPDUFCCMSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 524.46, ALogP -1.95, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: YGTFMMNUBBGVSN-WFNDOTKZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at LRH-1 (unknown origin) transfected in human HeLa cells measured after 24 hrs by Dual Glo luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.67, ALogP 7.91, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): NCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: GSQNTGGWLBUZMI-XGAFWQRZSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.66, ALogP 4.52, HBA 9, HBD 5, PSA 131.73, QED 0.27
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CCOCC1
InChIKey: KMXAXPCBRVZOGA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 504.57, ALogP 3.43, HBA 8, HBD 2, PSA 123.41, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(N(C)C)c1)CCC2
InChIKey: XVWAZIIFDSSFJE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 654.83, ALogP 6.01, HBA 6, HBD 1, PSA 99.26, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1
InChIKey: LLCVDQHLYHBAHR-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of N-terminal His-tagged TEAD1 (unknown origin) (209 to 426 residues) expressed in Escherichia coli BL21 by chromatography analysis
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 410.42, ALogP 3.76, HBA 5, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): CC1(C)COc2ccc(C#N)cc2C1O
InChIKey: UXAGDCBXJGTFJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 203.24, ALogP 2.01, HBA 3, HBD 1, PSA 53.25, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ODDYOKOZUOFBIG-YYBNVSHVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 448.32, ALogP 4.66, HBA 3, HBD 0, PSA 54.45, QED 0.3
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
InChIKey: CELPYMNIHDSYFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.61, ALogP 4.18, HBA 8, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/c2ccc(Cl)cc2)cc1
InChIKey: KMYFFBSCXZDPBK-KWEZIPGFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 80.61 nM (pChEMBL 7.090000152587891)
Descriptors: MW 713.28, ALogP 4.29, HBA 6, HBD 5, PSA 169.29, QED 0.11
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: SQCCVGNLDJDQFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 521.62, ALogP 5.68, HBA 6, HBD 3, PSA 103.61, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: RYAGYNMVSFCLCI-DWKZJMNWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1284.31
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2)ccn1
InChIKey: AJWFZWUKPLWQBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 3, PSA 121.89, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCCc2cccc(Cl)c2)cn2c1nc1ccccc12
InChIKey: NEBGFABBLQXFDT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 337.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.82, ALogP 3.09, HBA 5, HBD 2, PSA 85.31, QED 0.58
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: XQENQGTVHFJEKT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 653.78, ALogP 6.01, HBA 11, HBD 3, PSA 135.89, QED 0.06
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)Nc4ccccc4)ccc3n2CCC(C)C)cc1
InChIKey: NJGDBYQVHKTKOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.74, ALogP 7.98, HBA 5, HBD 2, PSA 85.25, QED 0.15
Compound (SMILES): CC1=Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
InChIKey: ZAYKPBKUNIHCDW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.38, ALogP 7.86, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): c1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: QZBWRRCYSQGONG-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.34, ALogP 4.49, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccccc2)(c2ccccc2)CC1
InChIKey: AGASBUGRMSJZTB-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of GST-tagged human TET3 (49 to 68 residues) expressed in Escherichia coli BL21 cell incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.48, ALogP 2.24, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: VSFZOXZGJPFVLR-RQZICYRLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1181.15
Compound (SMILES): CCCC[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: WFWDQINWGQVJDA-YIZRAAEISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OTXLRJQRHMQRIO-JOPGAHKOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1324.67
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn(C(CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-GXBCDIMNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): CCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1
InChIKey: VOZIDBQIYRSKJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): COc1cccc(F)c1-c1cc2c(NCc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIKey: BDUMIRSFNLPBJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.53, ALogP 4.14, HBA 6, HBD 2, PSA 69.31, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)cc1
InChIKey: YIKSHQRPRYKWGU-MNAYGOKHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.52, ALogP 4.65, HBA 6, HBD 2, PSA 116.05, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: JJNHJOVVASIHIL-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 345.42, ALogP 3.6, HBA 4, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)CC1
InChIKey: FZWPVTYWIZWDOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.52, ALogP 3.26, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(CCC5CCOCC5)c4)ccnc3[nH]2)CC1
InChIKey: POZCQCWDUCWGPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.64, ALogP 3.48, HBA 6, HBD 1, PSA 83.46, QED 0.55
Compound (SMILES): COc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: PVCLTSIILIOCFZ-XERREHJYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.55, ALogP 2.06, HBA 10, HBD 2, PSA 136.91, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)c1
InChIKey: MWOZWASMHVDPHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.47, ALogP 6.1, HBA 4, HBD 2, PSA 56.84, QED 0.4
Compound (SMILES): O=C(NO)c1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SXTFIMHINDWWNJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
InChIKey: XLCVIUNLASFRSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.18, ALogP 3.14, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3cn(C)c4ccccc34)CC2)nc1
InChIKey: IGKQFOSCVOFYNT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.63, ALogP 3.15, HBA 7, HBD 2, PSA 78.32, QED 0.34
Compound (SMILES): c1nc(Nc2ccc(N3CCOCC3)cc2)c2cc[nH]c2n1
InChIKey: SMKPWJBLIPNVLE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.35, ALogP 2.54, HBA 5, HBD 2, PSA 66.07, QED 0.78
Compound (SMILES): CN1C(=O)N(CCN(CCO)CCO)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: SMIDEEYAYKZTEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.49, ALogP 3.01, HBA 5, HBD 2, PSA 84.32, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)nn3)ncc2Cl)c1
InChIKey: KZZIRPQJBKCZNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(F)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: FTDYCROOVPIVMJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 401.85, ALogP 2.36, HBA 6, HBD 1, PSA 90.29, QED 0.83
Compound (SMILES): O=S1(=O)CC=Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: LWOROKCZPCFZFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(C#N)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: SIIXLBNACOIFNU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.4, ALogP 6.63, HBA 5, HBD 1, PSA 83.21, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: KSNKJPLSSXSINE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 413.53, ALogP 4.51, HBA 6, HBD 3, PSA 72.11, QED 0.45
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
InChIKey: IWBMTMOXRFICLO-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.47, ALogP 2.28, HBA 7, HBD 3, PSA 148.69, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C2/SC(=S)N(N)C2=O)c2cc(Br)ccc21
InChIKey: BHDHBRWUAQYRCT-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in bacterial system using histone H1 as substrate incubated for 30 mins by ADP-Glo assay kit method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.25, ALogP 1.87, HBA 5, HBD 1, PSA 66.64, QED 0.33
Compound (SMILES): CC(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KFNMXUHNHJZIRK-DPXZGAGYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.72, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC(F)(F)CC2)C(=O)N1
InChIKey: QZRHSOMJWRXEON-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 631.77, ALogP 2.93, HBA 6, HBD 3, PSA 120.08, QED 0.44
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2
InChIKey: YCQMDAUPXZWSBO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 484.48, ALogP 3.48, HBA 6, HBD 2, PSA 105.62, QED 0.58
Compound (SMILES): NC(=O)c1ccc(OCC2CC2)cc1
InChIKey: SEHBIQLFBDRLMB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 191.23, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.78
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: AXKLBHOPXDGYOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.4, ALogP 5.39, HBA 4, HBD 1, PSA 50.94, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccc(N)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: IKYPMSPVXJQZIK-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of menthol-induced calcium currents at -60 mV measured for 90 secs by whole cell patch clamp method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
InChIKey: JNLILESBBKKTIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal His-tagged full length human PARP1 expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1
InChIKey: URIACFHQSCWWJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](C)C(=O)O)c1
InChIKey: VEKWMEWDMAYZSN-ISKFKSNPSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 559.64, ALogP 4.86, HBA 7, HBD 4, PSA 151.62, QED 0.11
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: DENNXHANYHUVBN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.71, ALogP 6.8, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCCF)cc2)CC1
InChIKey: SPSABLVMLIYTTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.54, ALogP 4.16, HBA 4, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CCC(C(=O)[O-])C4)cc3)=NO2)cc1Cl.[Na+]
InChIKey: PJWJZIPCEAQHPX-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 442.94, ALogP 4.9, HBA 5, HBD 1, PSA 71.36, QED 0.66
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccc(C)nc1
InChIKey: IKFHJYIVYYFDCA-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 2.92, HBA 7, HBD 1, PSA 91.04, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: GXXXAPFVFBGPCW-STQMWFEESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 391.06
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GDMGBFIENCDMJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.32, ALogP 2.32, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: ABFNRJFFINRBRG-VWLOTQADSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 285.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 664.13, ALogP 6.43, HBA 7, HBD 3, PSA 103.66, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OXPNJQWNDFZGFG-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.44, ALogP 6.25, HBA 7, HBD 3, PSA 104.4, QED 0.21
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)ccc21
InChIKey: MIJCDRDAPROFJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 35940 nM (pChEMBL 4.440000057220459)
Descriptors: MW 514.56, ALogP 4.5, HBA 7, HBD 2, PSA 125.54, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: XRRLLIQZQWJAIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCNC(=O)C(O)C(O)NCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: GVXPHYRSXOCUEY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1002.87
Compound (SMILES): C[C@H](CC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BVBRUQYHUXKZMQ-DTVVCMMRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.63, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(C)(=O)=O)c1
InChIKey: QGNLRYKODDKSIL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.51, ALogP 4.83, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): N#Cc1ccc(-n2ccc3ncncc32)nc1Cl
InChIKey: IHRLFCUDVVEOCQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of MSK2 (unknown origin) FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 255.67, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.63
Compound (SMILES): NC(=O)c1ccc(C(=O)OCCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: VVWAEFSEWWHXPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.93, ALogP 3.36, HBA 5, HBD 2, PSA 92.86, QED 0.49