lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(CCCc2ccccc2)CCN(C(=O)N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)o2)c2ccc(F)cc2)CC1.[I-]
InChIKey: VNRJLUHEWLUDDK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 601.72, ALogP 6.05, HBA 3, HBD 1, PSA 65.79, QED 0.21
Compound (SMILES): CC(C)(O)c1ccc(C(=O)Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: BEUASTXLSYDXIV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 370.43, ALogP 3.7, HBA 6, HBD 4, PSA 102.68, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(F)cn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: WICOOAQKXZHDEL-INZZEXGYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.55, ALogP 3.07, HBA 7, HBD 5, PSA 125.01, QED 0.28
Compound (SMILES): COc1c2c3c(c4c1OCO4)-c1ccccc1C[C@H]3N(C)CC2
InChIKey: NFEXDKYJEYMIMF-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.36, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2ccc3c(c2)ncn3-c2c(C)nsc2C)cc1.O=C[O-]
InChIKey: BZTROMYZTJCECO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.5, ALogP 3.07, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3Cl)s2)c1=O
InChIKey: ZNDYQYJNMIPZOD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.79, ALogP 2.22, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XCRVPTLMMSSVNX-QPJJXVBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.73, ALogP 4.97, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Cn1ccc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21
InChIKey: ZOAPAJUOFJFYOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.36, ALogP 2.12, HBA 6, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): Cc1ncc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: KFWNRGYFRPAHKJ-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.51, ALogP 1.93, HBA 6, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CN(C)CCO)cc3Cl)ncnc12
InChIKey: RNZIHAAAICBEJD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 44.78 nM (pChEMBL 7.349999904632568)
Descriptors: MW 923.9, ALogP 10.03, HBA 12, HBD 2, PSA 157.22, QED 0.07
Compound (SMILES): N#Cc1c(Cl)cc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1Cl
InChIKey: NRBXREVJHNKJFO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) assessed as decrease in uric acid level measured after 15 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.19, ALogP 4.56, HBA 4, HBD 1, PSA 79.19, QED 0.8
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)NC4CCOCC4)cc3OC)c12
InChIKey: MWOQTHZWLOKQCD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.55, ALogP 2.59, HBA 9, HBD 3, PSA 129.21, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(N)nc3ccc(F)cc32)nc2c(S(C)(=O)=O)csc12
InChIKey: QROAXEJWZZCDMT-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.53, ALogP 2.38, HBA 10, HBD 1, PSA 116.23, QED 0.49
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: BJJSKBJYZOXJHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 540.65, ALogP 4.75, HBA 9, HBD 2, PSA 109.34, QED 0.33
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2cccnc2)c2ccccc12
InChIKey: HDIARGDXJLJVAH-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 284.32, ALogP 3.52, HBA 4, HBD 0, PSA 65.4, QED 0.69
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)C2CCCCC2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: GNRMAMBZPITKEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 429.55, ALogP 3.99, HBA 7, HBD 4, PSA 124.69, QED 0.45
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)NC3CCCCC3)cc21
InChIKey: YWVFIQIWZRMQIM-WQRHYEAKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.48, ALogP 4.47, HBA 5, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UZRWLAZFABAZOD-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 32.03 nM (pChEMBL 7.489999771118164)
Descriptors: MW 525.67, ALogP 2.95, HBA 6, HBD 4, PSA 132.96, QED 0.27
Compound (SMILES): Nc1ccn(-c2cccc(CNC3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)n1
InChIKey: PHPKXBVMNCFBCY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.53, ALogP 3.2, HBA 7, HBD 4, PSA 113.65, QED 0.37
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC1CCCCC1
InChIKey: ZHEONWCOOHABLJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 543.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.26, ALogP 3.67, HBA 6, HBD 4, PSA 124.67, QED 0.25
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: IEWNTAYRFVUXFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.51, ALogP 5.01, HBA 5, HBD 2, PSA 76.49, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1cccnc1
InChIKey: PLGCIDQHNWEPJH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.59, ALogP 1.96, HBA 10, HBD 4, PSA 171.08, QED 0.2
Compound (SMILES): COc1ccc(-c2coc(C(=O)NCCc3ccccc3)c2)cc1OC
InChIKey: OAOMTCIYZOZPIE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.4, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: XWCNNWPTHCJOSC-WLNDDOFLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant TNF-alpha (unknown origin) assessed as dissociation constant incubated for 10 mins by MST assay
Measurement: Kd = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1012.16
Compound (SMILES): C1=NC=NC1CCCCCC(c1ccccc1)c1ccccc1
InChIKey: QTEDBSFPIWMYNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 14487.72 nM (pChEMBL 4.840000152587891)
Descriptors: MW 304.44, ALogP 5.25, HBA 2, HBD 0, PSA 24.72, QED 0.6
Compound (SMILES): CN(C)c1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: WISRJKXFKSKMBN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.34, ALogP 2.38, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): CC(C)(C)Cn1cc(Nc2ncc3c(Cl)c(N4CCN(C5(C)COC5)CC4)ccc3n2)cn1
InChIKey: OXCRLVGXZUDJKS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 470.02, ALogP 4.18, HBA 8, HBD 1, PSA 71.34, QED 0.6
Compound (SMILES): CCNc1ccc(Cl)c(Nc2c(CC)cccc2CC)n1
InChIKey: KUVPUZYHLORDAX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.84, ALogP 5.04, HBA 3, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2cccc3[nH]ccc23)cn(Cc2ccccc2F)c1=O
InChIKey: QMGZBIVXZAEBDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.58, ALogP 5.42, HBA 7, HBD 2, PSA 110.49, QED 0.28
Compound (SMILES): CC(=O)c1ccc(-c2cnc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)cc1
InChIKey: XNJKYQRXKSPKOH-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 636.78, ALogP 6.02, HBA 9, HBD 2, PSA 151.3, QED 0.16
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1
InChIKey: YGVKOSRPXIWQPQ-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccn(CC3CC3)n2)cc(-c2ccc(OCCCC(F)(F)F)cc2)[nH]c1=O
InChIKey: PVTSKZMUXCOODK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 620.55, ALogP 7.19, HBA 6, HBD 2, PSA 98.24, QED 0.14
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIKey: SRMDEQXOBBCPEG-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.38, ALogP 3.37, HBA 5, HBD 2, PSA 63.07, QED 0.72
Compound (SMILES): Cc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1
InChIKey: OTZUCMMSLKQSFK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.3, ALogP 2.88, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCCC(C(=O)O)C4)cc1F)(C3)C2
InChIKey: KJHGZGQIJUIIJK-ZZAIXUPFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.57, ALogP 4.63, HBA 3, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3c(C)c(C)nc4ncnn34)CC2)c1
InChIKey: JFHKCLLXEVVWNH-UHFFFAOYSA-N
Target: Paired box protein Pax-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02962
Assay: Inhibition of pax2 (unknown origin) in human SK-OV-3 cells measured after 24 hrs by immunoblotting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.44, ALogP 2.68, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])Oc1ccccc1.[Na+]
InChIKey: UERXMJMVZLVQLS-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.4, ALogP 5.85, HBA 5, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc(NCC(N)c3cccnc3)nc3c2cnn3C)cc1Cl
InChIKey: UWDBBGCZDUMGDU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.92, ALogP 3.44, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): O=C(NCC1CCNCC1)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: YOSBAPUYCFBXSN-SIKLNZKXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 172.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 399.49, ALogP 3.34, HBA 3, HBD 3, PSA 53.16, QED 0.67
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccccc1N
InChIKey: JIUHSPAALPDRSJ-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 608.77, ALogP 6.15, HBA 9, HBD 2, PSA 134.23, QED 0.17
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cccc(Br)c3)cc2c1
InChIKey: DBIOIMWAFNOIFZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.32, ALogP 4.8, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CCCn1/c(=N/C(=O)c2cccc(C(N)=O)c2)[nH]c2ccccc21
InChIKey: UOZVVPXKJGOFIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 322.37, ALogP 2.22, HBA 3, HBD 2, PSA 93.24, QED 0.77
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1[C@@H]1C[C@H]1c1ccccc1
InChIKey: GZZBQTKSWFYIPT-LSDHHAIUSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.39, ALogP 4.34, HBA 3, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): COc1ccc(C[C@H]2c3c(ccc(OC)c3O)CCN2C)cc1
InChIKey: HKXUDPBGEOFXSH-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): CCn1cc(C(c2ccc(Cl)cc2)n2ccnn2)c2cc(Br)ccc21
InChIKey: MFRCFZIKOVJCQQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8689.6 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.72, ALogP 5.31, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)c2cc(C(C)C)c(O)cc2O)ccc1Cl
InChIKey: LQSKYSLAQCEKMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.93, ALogP 4.46, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1c(OCC(=O)N3CCC3)cc(F)cc12
InChIKey: HHMJRGBMFABNSZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.35, ALogP 1.64, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): COc1ccc(CNCc2nn(Cc3cccc(OC)c3)c3nc(-c4ccccc4Cl)c4cc(OC)c(OC)cc4c23)cc1
InChIKey: AXNFTSACISLCLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 609.13, ALogP 7.28, HBA 8, HBD 1, PSA 79.66, QED 0.17
Compound (SMILES): CCOC(=O)Cc1csc(N2C(=O)CSC2c2ccc(OC)cc2)n1
InChIKey: YODXHDSJUJZCBR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.48, ALogP 3.04, HBA 7, HBD 0, PSA 68.73, QED 0.72
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIKey: FHKWWVGFMMYWHD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.65, ALogP 5.1, HBA 7, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc21)NCC(O)CNC1CCCCC1
InChIKey: ATUGFFSYSMJLEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.52, ALogP 3.59, HBA 3, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCN3CCCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: FKUCIOOTRWLHFR-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 31080 nM (pChEMBL 4.510000228881836)
Descriptors: MW 413.43, ALogP 3.15, HBA 8, HBD 4, PSA 123.6, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([C@H](C)n3nc(-c4ccc(CN(C)C)cc4)ccc3=O)cc2)c(N)c1
InChIKey: BINXCGPEWXKPLW-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 4.72, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])O)cc2CP(=O)([O-])O)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(CP(=O)([O-])O)cc4CP(=O)([O-])O)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: GSMUPMANKNAMAS-UHFFFAOYSA-J
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa assessed as substrate hydrolysis measured after 10 mins by chromogenic substrate hydrolysis assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1092.82
Compound (SMILES): COCCC(=O)Nc1ccn2c(-c3cc(OC)c(C(=O)NC4CC4)c(OC(F)F)c3)cnc2c1
InChIKey: UWLKLAVEUJFHNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 183.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 474.46, ALogP 3.48, HBA 7, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)O)cc2F)cccc1-c1ccccc1
InChIKey: MYHXPAKFKMMKMZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.52, ALogP 5.82, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCC1
InChIKey: ZDMGPVTVMCERRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 566.06, ALogP 5.98, HBA 9, HBD 2, PSA 115.66, QED 0.24
Compound (SMILES): Cc1cc(OCC(=O)NCCNC(=O)c2cccc(COc3ccccc3C(N)=O)c2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: RHRCDZRDGBMWFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.61, ALogP 3.19, HBA 7, HBD 3, PSA 149.96, QED 0.19
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: LJDFTCRFWJMGRA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 15.08 nM (pChEMBL 7.820000171661377)
Descriptors: MW 766.35, ALogP 7.46, HBA 8, HBD 3, PSA 121.25, QED 0.07
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=S)NCc1cccc2ccccc12
InChIKey: UDJAEBAYNRVEII-INIZCTEOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.43, ALogP 2.55, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: OQCQKPPJBWYVPE-UURQXXMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1748.94
Compound (SMILES): Cc1ccccc1NC1=C([N+](=O)[O-])C2(NN1)C(=O)Nc1c(C(F)(F)F)cccc12
InChIKey: MZXGUKCOZUAIPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 405.34, ALogP 2.83, HBA 6, HBD 4, PSA 108.33, QED 0.46
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1cccc(F)c1)N2
InChIKey: SGTJWUOEIWYBIE-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.38, ALogP 3.04, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIKey: BBQGQUYUBIGQSH-XIESDHNKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 by fluorescence plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.94, ALogP 4.14, HBA 4, HBD 2, PSA 63.49, QED 0.79
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: NRHCAWSLJCINNX-FOIFJWKZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 542.64, ALogP 3.36, HBA 9, HBD 1, PSA 111.47, QED 0.45
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: JSPAXXJSIWYVHM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 76.48 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.41, ALogP 1.49, HBA 6, HBD 3, PSA 143.62, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(Br)c3)c[nH]c12
InChIKey: PQFVEKBTGLFNJC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.19, ALogP 3.16, HBA 3, HBD 2, PSA 61.54, QED 0.76
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccc(N)cc1
InChIKey: ZMLWFLQJLDBZRU-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 608.77, ALogP 6.15, HBA 9, HBD 2, PSA 134.23, QED 0.17
Compound (SMILES): CC1CC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC(C)N1Cc1ccccc1.Cl
InChIKey: QQCWTXCKZDRUAH-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.56, ALogP 3.6, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCc1ccccc1
InChIKey: MKSJGHVFVQYVHW-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 272.26, ALogP 2.09, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc3c(c2)N(Cc2ccccc2)C(=O)CN3)cn(C)c1=O
InChIKey: FJURAGYAMLWSMK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.43, ALogP 3.32, HBA 4, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): Brc1cc(-c2cn(Cc3cn4cc(CNCC5CCCCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: LIWYRSNGLCFNOO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8.145 nM (pChEMBL 8.09000015258789)
Descriptors: MW 519.45, ALogP 4.95, HBA 7, HBD 2, PSA 88.72, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CN(C1=NC(C(=O)N(C)c3cc(Cl)c(F)cc3C(=O)O)C(Cl)S1)C2
InChIKey: DWKFBEHMNYXXET-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of GST-tagged full length human KMO
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.36, ALogP 4.2, HBA 6, HBD 1, PSA 82.44, QED 0.64
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)CCNC(=O)CNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: QEOSQTDOWDCAEV-FQIPFYJDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1028.94
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
InChIKey: ISUGSSCHUUDEPF-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccccc1C(F)(F)F)CC2
InChIKey: RJQXSOGJDNKTTO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 4761 nM (pChEMBL 5.320000171661377)
Descriptors: MW 724.18, ALogP 9.5, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCN(CC(F)(F)F)CC2)s1
InChIKey: DUUJIDABHXICPE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.97, ALogP 4.62, HBA 9, HBD 1, PSA 102.36, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC(F)(F)C4)cc3)n2)cc1OC
InChIKey: WLQNSAYGNDPJJR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.45, ALogP 2.82, HBA 7, HBD 1, PSA 106.79, QED 0.54
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCn3cc(C(=O)NCCOCCOCNC(=O)CN4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)nn3)c3c(Cl)nc(N)nc32)c1C
InChIKey: RMDLSPLPVDIPIB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to CM5 sensor chip immobilized human HSP90alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1084.64
Compound (SMILES): N[C@H]1CCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: FJDYLFLOLRRGFQ-JTQLQIEISA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 247.73, ALogP 2.43, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(C(F)F)cc5F)n4)C=N3)n(C[C@@H]3CCO3)c2c1
InChIKey: XEVQOBHMQYWQJS-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.104 nM (pChEMBL 9.979999542236328)
Descriptors: MW 598.56, ALogP 4.98, HBA 9, HBD 1, PSA 105.31, QED 0.26
Compound (SMILES): CN1CCC(N(CCCNc2ccccn2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: LXLHIUQPFNWAHW-APSVEGKFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 590.69, ALogP 0.85, HBA 13, HBD 4, PSA 172.71, QED 0.2
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-c4cnn(C)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: IRONDAGYHCRTTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 611.64, ALogP 5.65, HBA 7, HBD 1, PSA 93.89, QED 0.28
Compound (SMILES): Cc1c(C(F)F)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: KDJMZLWFACNZCG-HNNXBMFYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to his tagged BRDT bromodomain (unknown origin) assessed as dissociation constant by SPR method
Measurement: Kd = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.98, ALogP 6.16, HBA 7, HBD 0, PSA 69.37, QED 0.41
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: GPRSIKZWCMTWKC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 500.45, ALogP 4.54, HBA 5, HBD 3, PSA 96.25, QED 0.34
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)N3CCOCC3)cc2C1=O
InChIKey: JUKSZAJRDNGXRM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6688 nM (pChEMBL 5.170000076293945)
Descriptors: MW 437.46, ALogP 3.5, HBA 5, HBD 0, PSA 90.71, QED 0.59
Compound (SMILES): C=CC(C)(C)C(OC(=O)CC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: MJAMOGHEURDZGI-FEZYOMQXSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 430.5, ALogP 4.47, HBA 8, HBD 2, PSA 109.94, QED 0.27
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: RCMXTQBSXNWBDF-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 452.57, ALogP 3.67, HBA 7, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCOCC3)cc2)ncc1Cl
InChIKey: JUDCUYOZFNSNCK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 499.94, ALogP 4.77, HBA 7, HBD 3, PSA 105.24, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: XOWYFNSUXHAORU-AWEZNQCLSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to GRP78 (unknown origin) assessed as dissociation constant
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.42, ALogP 3.02, HBA 4, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): CC1(C)CCCCN1Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: ZLVINYMUZXAUMF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.54, ALogP 3.04, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): N#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)cn2)CC1
InChIKey: SGQFMCAELKGFNT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 478.56, ALogP 5.19, HBA 7, HBD 1, PSA 107.93, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: GGFFPESKJBHNQL-WPYKKVEZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 511.55, ALogP 2.24, HBA 11, HBD 3, PSA 149.24, QED 0.32
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIKey: OYBWHPGQBDFTQZ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP 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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35