lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc(C(=O)N5CCNCC5)c(N)c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZPTMVJANLZCQEW-INGGGZDUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 551.58, ALogP 0.72, HBA 12, HBD 4, PSA 171.6, QED 0.25
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1ccccc1F
InChIKey: FZQUICIIHACOCS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccc(-c5ccoc5)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: WKGDMHYDIFKDFJ-QOXPBLFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.56, ALogP 5.09, HBA 6, HBD 1, PSA 76.93, QED 0.31
Compound (SMILES): CCCN(CCC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: IOJLDPRGTSPRBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.91, ALogP 5.68, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KUOBSOJCPUJLSG-CHKFEDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: JVAGZHNHHXCZDH-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 890.31, ALogP 6.07, HBA 7, HBD 4, PSA 165.38, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: BIVZRSWFCKSOHK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4cc(Cl)c(Cl)cc34)CC2)cc1
InChIKey: ARRNKUHWBQIICE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5805 nM (pChEMBL 5.239999771118164)
Descriptors: MW 631.69, ALogP 8.49, HBA 4, HBD 1, PSA 42.58, QED 0.13
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: CGOHFUYEJBQHIS-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 421.51, ALogP 1.98, HBA 8, HBD 3, PSA 95.82, QED 0.58
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)CCl)C1CC1
InChIKey: CLIPEVQRKXPJMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant His-tagged c-Src protein (86 to 536 residues) autophosphorylation at Y419 residue expressed in Escherichia coli BL21 (DE3) preincubated for 1 hr followed by ATP addition and measured after 30 mins by ALPHA assay
Measurement: IC50 = 3884 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.84, ALogP 3.16, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CNc1cc(-c2cccnc2Nc2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)ncn1
InChIKey: KRSWPNWVMMWLCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 451.55, ALogP 5.33, HBA 6, HBD 4, PSA 103.86, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIKey: JYSOTWILHTUWTB-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.9, ALogP 5.14, HBA 4, HBD 3, PSA 100.19, QED 0.43
Compound (SMILES): C[S+]([O-])c1cn(-c2cncc(COc3ccc4ccc(N5CCC5)nc4c3)c2)c2ncnc(N)c12
InChIKey: GJYAYLKFSPOHAE-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.57, ALogP 3.47, HBA 9, HBD 1, PSA 118.04, QED 0.36
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(Br)ccc2Br)n1
InChIKey: ONGSSQIENWXPHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 493.2, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccccc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: BGRMOVMJNREKBC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.01, ALogP 6.41, HBA 8, HBD 4, PSA 141.74, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccs1
InChIKey: VZLSYUWHFSYECO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2N1C1CCCC1
InChIKey: FHRBCXAUBZDLIY-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510.6, ALogP 4.37, HBA 7, HBD 3, PSA 133.13, QED 0.35
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: RYROWLBSDZLXGM-MBYNOQGMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 656.83, ALogP 7.78, HBA 5, HBD 5, PSA 127.34, QED 0.04
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCN)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: XIKZMKQRCDKPPU-XNMGZVBDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 412.53, ALogP 4.85, HBA 3, HBD 3, PSA 75.35, QED 0.37
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ncc[nH]2)CC1
InChIKey: QKUXDTKTFLFIJR-DTORHVGOSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.81, ALogP 2.15, HBA 7, HBD 3, PSA 127.4, QED 0.61
Compound (SMILES): CCc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OIYVXYHUUPGHJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 414.38, ALogP 4.58, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): CC(=O)c1c(-c2cc(C)c(O)cn2)oc2ccc(O)c(CN3CCC3)c12
InChIKey: NMTFMYUEGVUKHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 352.39, ALogP 3.62, HBA 6, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Nc2cccc(C)c2C)cc1OC
InChIKey: ZNPJOGPQEBUNPJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 85560 nM (pChEMBL 4.070000171661377)
Descriptors: MW 376.46, ALogP 5.32, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DXJHOSYLPZBMEZ-RQZVYQJZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 648.56, ALogP 1.53, HBA 16, HBD 6, PSA 227.92, QED 0.17
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCc4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: KXIWZPLTJFWCLG-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 597.68, ALogP 3.64, HBA 9, HBD 4, PSA 171.46, QED 0.22
Compound (SMILES): O=C(Cc1cn[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AUEZRFRNUHKQBO-VRLWAYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: JKDUEIKITHMNSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 602.65, ALogP 2.54, HBA 10, HBD 3, PSA 162.35, QED 0.36
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)c2ccc(N3CCN(C(=O)CCCn4c(=S)[nH]c5ccccc5c4=O)CC3)cc2)cc1)c1ccccc1
InChIKey: IHIUXEXQVDGAFD-XXEZFYNFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 861.08, ALogP 8.21, HBA 8, HBD 4, PSA 139.77, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](COCc1cnnn1CCCCC(=O)NCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BQDJBDGHLQEVOV-AWCRTANDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 693.81, ALogP -0.03, HBA 10, HBD 6, PSA 242.52, QED 0.08
Compound (SMILES): Cc1cc(N)c2ccc(OCc3cccc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: AYGGAZLJLBNKFA-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 4.02, HBA 7, HBD 2, PSA 104.87, QED 0.48
Compound (SMILES): Cc1cccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1
InChIKey: GSBQCIJZFCKAMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human recombinant A2A adenosine receptor expressed in HeLa cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 3767 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.36, ALogP 1.44, HBA 8, HBD 1, PSA 103.99, QED 0.6
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: XOXZWCDDIKLXCE-AMIDTKPKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TLR8 by cell based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.64, ALogP 2.98, HBA 8, HBD 1, PSA 90.88, QED 0.57
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: DPSAEIZXTBZMML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.42, ALogP 1.37, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
InChIKey: AEDJLTFKZRNAKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 572.56, ALogP 4.57, HBA 11, HBD 1, PSA 147, QED 0.29
Compound (SMILES): Cl.O=C(Cc1ccc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GWLRYIHXRPRUTH-NYOJXWEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cn(C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: LUOQYHYFHBUMIB-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.55, ALogP 3.07, HBA 11, HBD 3, PSA 138.16, QED 0.3
Compound (SMILES): Nc1cc(OC[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@@H](F)[C@@H]2O)ccc1C(=O)N1CCNCC1
InChIKey: BAFAQOCPQINWRE-WYADAEROSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.49, ALogP 0.32, HBA 10, HBD 4, PSA 153.78, QED 0.39
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: AVMXRPQTEFBJNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.54, ALogP 2.3, HBA 9, HBD 1, PSA 111.63, QED 0.4
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: QYOSCKWUAMQPCV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): O=C(O)C1(c2nn(Cc3cn4cc(OCC5CC5)c(Cl)cc4n3)c3ccccc3c2=O)CC1
InChIKey: WRNATDLRXKMBJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.91, ALogP 3.65, HBA 7, HBD 1, PSA 98.72, QED 0.45
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(CCN(C)C)c5c(N)ncnc54)c3)cc2n1
InChIKey: PUQSZNZYQZFMEE-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.57, ALogP 3.67, HBA 9, HBD 2, PSA 107.01, QED 0.36
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: PLBITEFNBBXPNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.44, ALogP 5.58, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H]12
InChIKey: CUJJANFZVGSCSV-NUTDUVOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 404.46, ALogP 2.55, HBA 7, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccc2ccccc2c1C#N
InChIKey: KRKVZAJFLCDWPU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.45, ALogP 3.47, HBA 6, HBD 2, PSA 113.38, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccnc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: FLZAOAIEJUXTAH-HJOCRKTISA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.58, ALogP 3.75, HBA 7, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): Cn1cc(-c2cn([C@@H]3C[C@H](CCc4ccc5ccc(N)nc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1
InChIKey: ALKZUIQJKPZIIZ-BTECGJQVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 484.56, ALogP 2.46, HBA 10, HBD 4, PSA 153.92, QED 0.3
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C\CO4)NC(=O)[C@@H](CN)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: NFVSLVJJBHQNIP-KRVBXEOQSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1344.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)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](CCCCN)C(N)=O
InChIKey: CQKYEALUPHGVAA-AFYMLCFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1486.75
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc2C1(C)C
InChIKey: SNONXYDRRUWHAM-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 821.17, ALogP 8.23, HBA 6, HBD 5, PSA 153.77, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)OC
InChIKey: VVTYSSXYZWDBGL-MCCLBDCCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 25613 nM (pChEMBL 4.590000152587891)
Descriptors: MW 344.24, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCc1cc(C#N)cc2c(/C=N/NC(=N)NCCc3cccnc3)c[nH]c12
InChIKey: IXVWWQZWOYJKFK-LGJNPRDNSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.44, ALogP 2.69, HBA 4, HBD 4, PSA 112.74, QED 0.31
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(C#N)cc3)c2c1
InChIKey: FYZWGIYSEROFSK-LGJNPRDNSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.45, ALogP 3.05, HBA 4, HBD 4, PSA 109.08, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: QTQJXOCJIFAYFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.42, ALogP 3.65, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: FBYAUALUCDPPBY-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.4, ALogP 4.68, HBA 7, HBD 6, PSA 181.97, QED 0.17
Compound (SMILES): C#CCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: GFNGSYJECABJHR-ZMBIFBSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 493.59, ALogP 5.29, HBA 8, HBD 2, PSA 125.38, QED 0.15
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RKCXKVATSZRKFH-SPIQOUAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1138.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-c5ccncc5)cc4)n3)cc1)CC2
InChIKey: IJGIQGNHDYQIKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 697.8, ALogP 6.28, HBA 11, HBD 1, PSA 125.75, QED 0.16
Compound (SMILES): CCCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: PKQCAZLGEGUDLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 303.83, ALogP 4.91, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Cc1cc(C)nc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: HKCIOQUIPRNXTN-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 367.48, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1c1ccccc1
InChIKey: ZYYUUTGWESEMBO-YNCMPUGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.48, ALogP 6.08, HBA 2, HBD 2, PSA 56.33, QED 0.37
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1
InChIKey: KGUJKZJYMJQXAQ-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.68, ALogP 4.54, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: LTXSXUHZKARCKV-FURTUFADSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 679.53, ALogP 1.26, HBA 15, HBD 3, PSA 175.58, QED 0.24
Compound (SMILES): C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIKey: SXOAHIZWCZOILH-HNNXBMFYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.49, ALogP 5.55, HBA 5, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: UMPZATOLIHWYKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 77.89 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.39, ALogP 2.14, HBA 7, HBD 4, PSA 117.85, QED 0.59
Compound (SMILES): CCC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: NMLBDMGESZRQPN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.51, ALogP 4.86, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(C)c3o2)N1
InChIKey: IOPTZTLTUXNLMI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 516.95, ALogP 4.91, HBA 8, HBD 4, PSA 141.74, QED 0.29
Compound (SMILES): Cc1cccc(C)c1Oc1cccc(-c2c(C)nnn2C2CCNCC2)n1
InChIKey: IJBYORQIDMBCTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.47, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): C[C@@H](CN1CCC(N2C(=O)Cc3ccccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: AHUJOJNGLZJEAQ-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): N#Cc1ccc2c(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c[nH]c2c1
InChIKey: KMPRFFQYOJCXIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2639 nM (pChEMBL 5.579999923706055)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnsn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OXMOTMRUCJLREW-JRJMFNQJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 625.41, ALogP -0.98, HBA 18, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C1CC1
InChIKey: FZWPUFVVEGJNEV-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 10.34 nM (pChEMBL 7.989999771118164)
Descriptors: MW 478.52, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: ULXUXJDDHMJRSZ-LALUYCJQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.53, ALogP 2.68, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)NO)c2)[nH]c(C)c1C(C)=O
InChIKey: JZECKTZTLWIBPJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 357.41, ALogP 2.78, HBA 4, HBD 4, PSA 111.29, QED 0.35
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(-n6ccnc6)ccc5C4)cc3)n2)cc1OC
InChIKey: NHXOEDKYWHRXHY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 694.75, ALogP 5.49, HBA 12, HBD 1, PSA 142.43, QED 0.2
Compound (SMILES): COc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: XIWVEZNCIIVZQH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.63, ALogP 5.47, HBA 9, HBD 4, PSA 144.32, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: HQRZXNJNYHNOEE-ZYADHFCISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 793.93, ALogP 1.43, HBA 10, HBD 5, PSA 219.74, QED 0.18
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3ncoc3-c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: JGZZCVDFNAPRQB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 580.69, ALogP 4.71, HBA 7, HBD 1, PSA 108.88, QED 0.35
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CCN(C)C)cc3)nc12
InChIKey: ZNPPPHUEIZXBKY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.52, ALogP 3.51, HBA 6, HBD 2, PSA 79.96, QED 0.55
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: CWFNRZMWYGETMQ-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 485.51, ALogP 3.52, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): CCc1c(C(=O)Nc2cccc(/C=C/C(=O)NO)c2)[nH]c(C)c1C(C)=O
InChIKey: GVORXNGLOKKWIC-CMDGGOBGSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 2.86, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(C)cc1
InChIKey: AQMWVKRRQVYKRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.56, ALogP 5.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): N=C(N)N[C@H]1CC[C@H](CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(OCCCCS)cc2)CC1
InChIKey: KFYUSIMGVHJRFW-XEZODYMFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Competitive inhibition of C-terminal His-tagged WNV NSB2 (52 to 96 amino acids)-NS3 (1 to 184 amino acids) protease expressed in Escherichia coli BL21(DE3) using Boc-GRK-AMC as substrate measured by flourescence based plate reader assay
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 648.92, ALogP 1.7, HBA 8, HBD 9, PSA 210.47, QED 0.04
Compound (SMILES): Cc1cc2cc(-c3cc(N)nc(N)c3)ccc2o1
InChIKey: BMBIGEJCNXQYPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 2.97, HBA 4, HBD 2, PSA 78.07, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=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](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)NC1=O
InChIKey: LOGMKSCIHHUBHA-PQAGMQGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured after 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1845.12
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIKey: SMOWUSPHXQKMAK-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 512.44, ALogP 5.7, HBA 7, HBD 1, PSA 85.59, QED 0.35
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: JZXJYGZVLMGHLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 562.76, ALogP 6, HBA 5, HBD 2, PSA 82.16, QED 0.22
Compound (SMILES): N#C[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: CDTXEVWHMGPGKZ-ZDUSSCGKSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.4, ALogP 1.74, HBA 7, HBD 1, PSA 107.69, QED 0.9
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XWXOTPXPEGBLFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 172.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 377.42, ALogP 1.24, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1C[C@H]2CC[C@@H](C1)C2(O)Cn1cnc(-c2ccccc2F)cc1=O)c1ccccc1
InChIKey: SPMCNHUWGQQBJL-AGSMGJQJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 475.56, ALogP 3.84, HBA 5, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2C(C)(C)N1
InChIKey: GHFQTATWQGKKLA-TXEJJXNPSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.05, ALogP 4.05, HBA 9, HBD 3, PSA 123.64, QED 0.47