lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIKey: BPPHZYQGDXOLKS-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccncc4C)cc23)cc1
InChIKey: WPFJITCTMIXZIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.43, ALogP 4.81, HBA 6, HBD 1, PSA 59.93, QED 0.57
Compound (SMILES): CO[C@H]1CCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-HWRLVWNTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2)n[nH]1
InChIKey: FETGUASGMKVVMA-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of MLLT3 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.32, ALogP 2.45, HBA 3, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): C#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1
InChIKey: HGSQFRYOUVBPDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 370.44, ALogP 1.21, HBA 6, HBD 1, PSA 96.77, QED 0.68
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)OC1CCCC1
InChIKey: JWNAQLNHDHFHEX-OAQYLSRUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.52, ALogP 4.1, HBA 6, HBD 1, PSA 90.41, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccco4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: CPUQISNJIYLNNE-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 501.5, ALogP 3, HBA 10, HBD 2, PSA 150.63, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)c(Cl)c3cccnc23)cn1
InChIKey: HXIQDAHQCVUNNZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.97, ALogP 4.99, HBA 6, HBD 2, PSA 83.04, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: FPAPXKOXKCRNEG-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 463.53, ALogP 6.48, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC(F)F)c12
InChIKey: VDIMWPZAURYSDH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.52, ALogP 3.74, HBA 8, HBD 3, PSA 102.91, QED 0.43
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)CC[C@H]1O
InChIKey: XYRGBYVDYTWOAH-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 452.74, ALogP 2.99, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): O=C1NC(NC2CC3(CCC3)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LZTDWHFXSWDVAG-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-VUCFCCPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): C[C@H](CO)Nc1nc(SCCc2ccccc2)nc2[nH]nnc12
InChIKey: AOGKMZYZVFIXMB-SNVBAGLBSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 330.42, ALogP 1.88, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(C(COC)NC(=O)c2ccc3c(c2)c2cc(CC4CC4)ccc2n3CCF)cc1
InChIKey: ZSQCNUYJJNLIBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused human RORgammat LBD expressed in HEK293T cells assessed as luciferase activity incubated for 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.67, ALogP 5.63, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: OQHSBVMLIHPRJH-OWDMVUQNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of DPCPX from recombinant human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.51, ALogP 2, HBA 11, HBD 5, PSA 155.48, QED 0.29
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)nc2)[C@H](C)C1
InChIKey: XUEXROABNBPOBJ-UKRRQHHQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(C)cc2)CC1
InChIKey: DBFMZFWPENBAGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.63, ALogP 4.68, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: WMMYEEZXHZQCLA-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.68, ALogP 2.87, HBA 11, HBD 3, PSA 155.23, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCC[C@H]3CO)CC4)nc2N1C1CCCC1
InChIKey: FBULVHVJQISAMG-JTHBVZDNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 200.2 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.5
Compound (SMILES): CCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1
InChIKey: HZLZEEYJSMJHJF-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.01, ALogP 3.22, HBA 10, HBD 2, PSA 122.83, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CC4)c23)ccc1N(C)CCN(C)C
InChIKey: LTSSAHINXFEDSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.62, ALogP 5.25, HBA 7, HBD 2, PSA 86.53, QED 0.29
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: WYBDFWCYDNHXBV-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.33, ALogP 2.39, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): COC(=O)c1cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(C(=O)OC)c1
InChIKey: PTQIUVLGXUYAIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.41, ALogP 1.88, HBA 11, HBD 2, PSA 164.46, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(C(=O)NC3CCC(=O)NC3=O)cc2)cc1Cl
InChIKey: UPQKJUKBBWRZJU-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.88, ALogP 2.51, HBA 4, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIKey: RGOOUZDKFUXEGZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.91, ALogP 4.39, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccco1
InChIKey: MVPIRFIRHBPBTQ-ZROIWOOFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.28, ALogP 2.78, HBA 4, HBD 1, PSA 83.11, QED 0.88
Compound (SMILES): Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2nc[nH]c2n1
InChIKey: AQFWAWXGBQPBIA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.3, ALogP 1.69, HBA 6, HBD 3, PSA 118.81, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5o4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: YEVNBCXKGBLWOV-GFOCRRMGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.35, ALogP 1.6, HBA 8, HBD 3, PSA 113.77, QED 0.46
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCNCC5)C4)cc3OC)c12
InChIKey: VWMDLMMMCKWONR-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 492.63, ALogP 2.98, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): CCCCOc1ccc(C2CCC(=O)NC2=O)cc1
InChIKey: YAHLYYMAJMLQQH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 261.32, ALogP 2.39, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)cn1
InChIKey: YHYWJMRHJZANJK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1Br
InChIKey: FOUWXJZOAVNPDL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 499.31, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-NSHDSACASA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cncnc3OCC(F)(F)F)n2)cc1
InChIKey: GTWJSUYVWGBQFX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 415.34, ALogP 3.08, HBA 8, HBD 2, PSA 125.71, QED 0.63
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCOCC3)nc2N1C1CCCC1
InChIKey: WDAZXJBJHQKRNA-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1705 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.68, ALogP 2.95, HBA 9, HBD 1, PSA 103.37, QED 0.56
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@H]2C[C@](C)(O)C2)c(=O)c2ccc(Br)cc12
InChIKey: AZCKQODPGQUSMD-KSMLVUNXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.3, ALogP 2.31, HBA 5, HBD 2, PSA 84.22, QED 0.81
Compound (SMILES): CCCCCCN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: KBMVEWMZBAAPSR-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 660.93, ALogP 6.56, HBA 8, HBD 2, PSA 99.69, QED 0.16
Compound (SMILES): CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: YZWPGGNEZDAHPJ-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 301.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.48, ALogP 3.22, HBA 7, HBD 3, PSA 109.06, QED 0.66
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PSOQXMJYPOPYSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 537.05, ALogP 3.65, HBA 4, HBD 2, PSA 129.58, QED 0.39
Compound (SMILES): COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: JAYBGKYVNRILRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.4, ALogP 2.84, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCCCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: MJLJMNMVTQVARE-PXNSSMCTSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.58, ALogP 3.51, HBA 5, HBD 2, PSA 69.87, QED 0.79
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: FTSHJZABYZAUAG-VOTSOKGWSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 230.19, ALogP 3.19, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)c(OC)c1)C2=O
InChIKey: UAZNKMADQZLVMC-NTEUORMPSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 310.35, ALogP 3.62, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)nc3c2)cnc2c1NCCO2
InChIKey: AXFPENIHVVSKEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.54, HBA 9, HBD 2, PSA 110.09, QED 0.45
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2c1ccc1ccccc21
InChIKey: HFCLZIJGNOFDCH-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(=O)N1CCC(n2ncc3c(Nc4cc(C)[nH]n4)nc(NCc4ccc(Cl)c(C(=O)Nc5cc(F)ccc5F)c4)nc32)CC1
InChIKey: IYHJCLOZCBCODN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 635.08, ALogP 5.58, HBA 9, HBD 4, PSA 145.75, QED 0.17
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCC(O)CC3)CC4)nc2N1C1CCCC1
InChIKey: FRIZQAUPYMDOBS-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 218.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.52
Compound (SMILES): NCc1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: RONPEBQREPGYNA-VCJYYBTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.61, ALogP 5.49, HBA 3, HBD 3, PSA 72.08, QED 0.47
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SKIFOJYEVRCUQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 324.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 523.52, ALogP 4.67, HBA 5, HBD 2, PSA 90.56, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2cscn2)cc1
InChIKey: MMVYFKOXPPRVNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(F)ccc3OCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: GYDVYNLGPVNMIL-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.29, ALogP 2.06, HBA 5, HBD 4, PSA 128.3, QED 0.51
Compound (SMILES): C#CCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: WOHIREHMRHRXMA-IMIIHFCZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 522.61, ALogP 0.37, HBA 11, HBD 3, PSA 147.79, QED 0.3
Compound (SMILES): O=C1NC(N[C@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-GSHXUFRSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12
InChIKey: QDSWAJAWMUNOFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 3.15, HBA 3, HBD 3, PSA 74.35, QED 0.67
Compound (SMILES): Cc1cc(OCCc2ccc[n+]([O-])c2)cc(C)c1Cl
InChIKey: MWMVAKGHRISZLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 277.75, ALogP 3.21, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): CNc1cc(-c2ccc(=O)n(C)c2)nc(NCc2cccc3ccccc23)n1
InChIKey: UXPNKYBUPZELBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4BD2 (333 to 460 residues) expressed in Escherichia coli BL23 (DE3) by fluorescence polarization analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.65, HBA 6, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: VGUFUQKJRYXNDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 415.52, ALogP 1.81, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): Cn1ncc2c(N3CCCC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: ZHLCEXDKOVDMPR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 337.43, ALogP 2.08, HBA 7, HBD 2, PSA 84.89, QED 0.74
Compound (SMILES): Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)n1
InChIKey: UAXHBMCGPSLIOG-VKPQGXNBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 510.04, ALogP 3.69, HBA 7, HBD 2, PSA 92.51, QED 0.54
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: QPLQAMVXCDXOBY-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 576.68, ALogP 4.17, HBA 10, HBD 2, PSA 153.1, QED 0.21
Compound (SMILES): O=C1NC(NC[C@@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-MVMZHWFQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1
InChIKey: CRZXYCJOVDIWGP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.45, ALogP 2.72, HBA 7, HBD 2, PSA 92.27, QED 0.59
Compound (SMILES): N#Cc1cc(N2CCCC2)cc2c(=O)[nH]cnc12
InChIKey: GTXHYXKCAJYGIL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 240.27, ALogP 1.39, HBA 4, HBD 1, PSA 72.78, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GSMWKCNJGUDWLS-LOJIKDBNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 3466.98
Compound (SMILES): Cc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: INZQJNWLTKAVFW-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.47, ALogP 2.99, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1
InChIKey: CSZAJEXPQFERTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 392.42, ALogP 3.62, HBA 7, HBD 1, PSA 91.4, QED 0.54
Compound (SMILES): CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C\[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nn2)[C@H](OC)C1
InChIKey: ZTXMWXWZYOHCDZ-KRPGYTETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1782.19
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(P(=O)([O-])[O-])c3)c[nH]c12.[Na+].[Na+]
InChIKey: IJLMRPCRDZRZGS-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.27, ALogP 1.21, HBA 4, HBD 4, PSA 119.07, QED 0.54
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: RLFXMQLZZDXAGE-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.88, ALogP 3.87, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): Cc1oc2ncn(CCCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FNJWUZKBMCSZGL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed as DNA methylation using pdI-pdC DNA as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 150 mins by radioactive methylation assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.54, ALogP 1.47, HBA 9, HBD 2, PSA 153.42, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)c(C)c1
InChIKey: GWHOESHWTHCMLP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 12.04 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.43, ALogP 3.41, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1csc(Cl)c1
InChIKey: INKFVRPSMUPBSU-GXSJLCMTSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.76, ALogP 4.43, HBA 2, HBD 1, PSA 20.23, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: KHPGDYXZVZUJCP-RGEXLXHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal polyHis-tagged human PTP1B1 (1 to 303 residues) expressed in Escherichia coli BL21(DE3)pLysS using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: CSOZBEDEUIULQK-LOHHRGQTSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of tetracycline inducible FLAG tagged human PARL expressed in human PARL knockout Flp-In-T-REx-293 cells cotransfected human PGAM5-Myc assessed as inhibition of PGAM5 cleavage incubated over night by immunoblot analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1033.29
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: SCPBRQZUCMYQMH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.66, ALogP 2.72, HBA 10, HBD 4, PSA 167.42, QED 0.16
Compound (SMILES): CC(C)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: OAFQCDJUMPFXNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 438.46, ALogP 1.57, HBA 5, HBD 1, PSA 95.48, QED 0.67
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc12
InChIKey: UKKZVIAGNKUTCW-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 466.03, ALogP 3.46, HBA 7, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CO)cc1
InChIKey: ONHTYPSEQLWKKY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 4.11, HBA 6, HBD 2, PSA 76.96, QED 0.54
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: FYNHHRPTHNSBEK-LDKIVBMGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 640.14, ALogP 5.79, HBA 9, HBD 2, PSA 103.33, QED 0.28
Compound (SMILES): Cc1c(C#N)cccc1-c1c(Cl)[nH]c2ncnc(N3C[C@@H](C)C[C@@H](N)C3)c12
InChIKey: JAOVTLWLVWUCIR-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.88, ALogP 3.63, HBA 5, HBD 2, PSA 94.62, QED 0.71
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: BENUSXTXXYTTQG-WYMPLXKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.41, ALogP 3.85, HBA 5, HBD 2, PSA 59.3, QED 0.47
Compound (SMILES): Cc1c[nH]c2nccc(Oc3ccc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: FTXXVTOEOSFKCD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam metabolism
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 384.8, ALogP 4.57, HBA 6, HBD 3, PSA 101.74, QED 0.45
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(Cl)nc2)c(C(F)(F)F)c1
InChIKey: TYDGKSKQDIKJJI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.73, ALogP 5, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCC3=O)ncc1C(F)(F)F
InChIKey: VFKMQJIAJLEJRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 38.57 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.39, ALogP 3.52, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc2sccc2c1
InChIKey: FNYXNNYHKHWJAE-VKFQMAHUSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1029.09
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3(C)C)nc12
InChIKey: PKJCUMQDGVOUGF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 589.55, ALogP 7.19, HBA 8, HBD 1, PSA 91.93, QED 0.24
Compound (SMILES): Cc1csc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c12
InChIKey: OPGAYUKEZCOUAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.41, ALogP 3.15, HBA 6, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): NCC[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OFSZGQLGRVXQMI-NEVCITSRSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase using 4-methylumbelliferyl-alpha-iduronide as fluorogenic substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.21, ALogP -2.73, HBA 6, HBD 5, PSA 133.24, QED 0.35
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F
InChIKey: IQSXIRMYLOUTLS-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.52, ALogP 3.89, HBA 5, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JKFBAFFGSCGFCK-RFAHKMTNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at nAChR alpha7 in human SH-SY5Y cells assessed as increase in intracellular calcium level preincubated for 10 mins followed by choline addition measured after 30 mins by FLIPR assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1723
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)nc2n1
InChIKey: QBUFHEYLXCCDOW-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 445.88, ALogP 2.87, HBA 7, HBD 3, PSA 109.26, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)cc(/C=N/O)c3O)CC2)c(Cl)c1
InChIKey: HYNFVNABZWXLPH-UFFVCSGVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.27, ALogP 3.74, HBA 7, HBD 2, PSA 102.44, QED 0.33
Compound (SMILES): C[C@@H](Nc1cnc(-c2cncc(CC(F)(F)F)c2)cn1)c1ccc(F)cc1
InChIKey: ZCCOGNCJKNCXMI-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 376.36, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): C#CCN(C)CCCOc1cc(C#N)c(Cl)cc1Cl
InChIKey: ZMLMBUGRWWHRBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 297.19, ALogP 3.2, HBA 3, HBD 0, PSA 36.26, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)[C@]1(F)CC[C@H](OCCO)c2ncccc21
InChIKey: FGJUZGRUZPHVFG-LPHOPBHVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 396.82, ALogP 3.2, HBA 4, HBD 2, PSA 71.45, QED 0.79