lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
InChIKey: FPFGEPDLUGAUFH-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 571.57, ALogP 5.18, HBA 10, HBD 1, PSA 134.11, QED 0.28
Compound (SMILES): Cn1c(NCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: OSEIKBVJPXJTSB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.61, ALogP 4.96, HBA 7, HBD 2, PSA 84.73, QED 0.34
Compound (SMILES): O=C(C(CN1CC(O)C1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: XZOHUAJHWOJHQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.6, ALogP 1.06, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)CC2)CN3)c1F
InChIKey: NCKYJOBKGVNBOW-YHBQERECSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 441.94, ALogP 4.59, HBA 5, HBD 2, PSA 95.04, QED 0.66
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: HHGLJCCPVZFSLY-MRXNPFEDSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.53, ALogP 1.75, HBA 9, HBD 2, PSA 110.25, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(N)CC3)n2)cn1
InChIKey: ZLHRBBMIUWSRQK-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 = 706.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.36, ALogP 1.66, HBA 7, HBD 3, PSA 123.05, QED 0.74
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(-c4ccccc4)c(=O)c23)C1
InChIKey: JTRUSNKTGWLNLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 539.08, ALogP 5.04, HBA 7, HBD 1, PSA 84.3, QED 0.28
Compound (SMILES): O[C@H]1COC[C@H]1N1CC[C@@H](c2cc3nc(Nc4cnn([C@@H]5CC5(F)F)c4Cl)ncc3cc2Cl)[C@H](F)C1
InChIKey: JCYBYWFFRFKLHB-FYTJDIJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage clamp assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 543.38, ALogP 4.34, HBA 8, HBD 2, PSA 88.33, QED 0.5
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: VHKFWRYNVLFWIK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.34, ALogP 1.09, HBA 10, HBD 4, PSA 156.49, QED 0.3
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccn1
InChIKey: JXIUOVYAORJYHE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.52, ALogP 3.18, HBA 4, HBD 0, PSA 39.68, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: AYUHQCVJVHIHCA-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 571.77, ALogP 6.06, HBA 5, HBD 1, PSA 66.37, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c(OC)c1
InChIKey: PNBCTUMVJAWYEL-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCCC4CC4)cc3c2F)S(=O)(=O)N1
InChIKey: VILXHPHHLYDHSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.41, ALogP 2.08, HBA 5, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): CS/C(N)=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KDIFEBVPOYDGEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 555.08, ALogP 4.15, HBA 4, HBD 1, PSA 103.72, QED 0.45
Compound (SMILES): Nc1ccc2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: CULISYIPQNNVJF-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 383.42, ALogP 3.11, HBA 8, HBD 2, PSA 117.76, QED 0.49
Compound (SMILES): CCOc1cc2c(NCCc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ncnc2cc1F
InChIKey: QDRPJYJFQRQZDU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.94, ALogP 6.12, HBA 5, HBD 3, PSA 88.17, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1Cc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: FEFYFAPRFKYRDB-ZXYZSCNASA-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 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 701.83, ALogP 0.49, HBA 9, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVULNZOSBJJNKR-WYXMULISSA-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 494.53, ALogP 3.13, HBA 10, HBD 3, PSA 129.57, QED 0.37
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: HTRF Assay: PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin Elmer. The assay is based on the competition between the europium (Eu) chelate-labeled cAMP tracer and sample cAMP for binding sites on cAMP-specific monoclonal antibodies (mAb) labelled with the ULight¿ dye. The assay is carried out in 384-well low volume plates in a volume of 10 μl. Human recombinant PDE4B2 (80 pM) is incubated for 2 h with 3 nM cAMP in buffer containing 1×HBSS, 5 mM HEPES, 3 mM MgCl2, 0.1% BSA, pH 7.4 with or without test compounds. The enzymatic reactions are efficiently stopped by the addition of 500 μM IBMX present in the combined Stop/Detection buffer containing europium (Eu) chelate-labeled cAMP tracer and cAMP-specific monoclonal antibodies (mAb) labelled with the ULight¿ dye. Samples are then further incubated for 1 h before plates are read at ex 340 nm and em at 665 nm and 615 nm on an EnVision reader. IC50 values are determined from competition curves using a non-linear curve fitting program.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): Cc1cnc(Nc2cccc(C(=O)N3CCCC3)c2)nc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIKey: IWIYCPMVAVQALP-GIYDNNGJSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.53, ALogP 2.85, HBA 6, HBD 3, PSA 113.24, QED 0.61
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LDSOALZDYNUHFL-HGDWIZLGSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3483.23
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIKey: LMTXUPFJHOIWKY-NSHDSACASA-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 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.36, ALogP 6.03, HBA 6, HBD 1, PSA 86.09, QED 0.35
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1Cl)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: RBZJFMJNAKGPJO-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 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 406.79, ALogP 4.57, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: DFRHRVRXNJHTIM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 638.68, ALogP 3.42, HBA 10, HBD 3, PSA 167.08, QED 0.23
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COC(=O)Nc4cccc(N5CCC5)n4)c3)c3ncnc(N)c23)n1
InChIKey: UYNOZOACWMRVET-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 496.54, ALogP 3.15, HBA 11, HBD 2, PSA 141.9, QED 0.36
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCOCC3)cc2F)N1CC(C)(C)F
InChIKey: RCYGCQMYXATIPJ-PUAOIOHZSA-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 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.54, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.57
Compound (SMILES): CCc1cc(NCCOC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: DFXFRQUITNWGIK-UHFFFAOYSA-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 547.67, ALogP 4.75, HBA 10, HBD 2, PSA 121.59, QED 0.24
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001049a CLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(N)nc32)CC1
InChIKey: XXAGOPCOQGXRCQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 441.63, ALogP 1.5, HBA 9, HBD 1, PSA 82.58, QED 0.69
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)C=CN(S(C)(=O)=O)C2
InChIKey: RXEPGHQEFMQIRP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) over CYP1A2
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.57, ALogP 2.64, HBA 7, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): O=C(O)c1ccc(F)c(N2CCN(c3nn[nH]n3)CC2)c1
InChIKey: LRNOWIIAHONTHR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 292.27, ALogP 0.36, HBA 6, HBD 2, PSA 98.24, QED 0.84
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)NC3CCCCC3)cc2)NC1=O
InChIKey: XAJRLQUJAYLOKT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.78, HBA 6, HBD 4, PSA 117.27, QED 0.61
Compound (SMILES): C[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: VGHJWAMLODRXST-LIRRHRJNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.41, ALogP 3.1, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CNCC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1)c1cccc(Cl)c1
InChIKey: QOYCEPBXUUUZTO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.99, ALogP 3, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nc2ccc(-c3ccc(OC)cc3)nc12
InChIKey: TXWWBCOUODSUKL-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 323.4, ALogP 3.49, HBA 6, HBD 2, PSA 85.95, QED 0.68
Compound (SMILES): CSc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1
InChIKey: SJCXFMHNWGVXHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 540.69, ALogP 4.46, HBA 9, HBD 1, PSA 97.44, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: PXAGCXFULMQZMW-HVBNMLRDSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 802.06, ALogP 7.52, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21
InChIKey: KVSPYEYQFMGJNK-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC80 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 396.38, ALogP 1.95, HBA 9, HBD 0, PSA 100.86, QED 0.52
Compound (SMILES): CNCCNC(=O)c1ccnc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)c1
InChIKey: GUMSHIRYHBPSNX-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 1.76, HBA 7, HBD 3, PSA 113.83, QED 0.45
Compound (SMILES): CCN(CC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: JUPRNJZZVNJLBK-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 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 271.34, ALogP 1.21, HBA 3, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(C(=O)NCCCN(C)C)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SMMGDTUHUMCVSB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 611.79, ALogP 3.6, HBA 9, HBD 3, PSA 136.63, QED 0.26
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: TYNZPVIHFRFFIF-DAQNBYSMSA-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 458.57, ALogP 3.08, HBA 8, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1
InChIKey: SEKKMNPMGCPQHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.37, ALogP 1.11, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)C[C@@H](C2CCOCC2)O3)cc1
InChIKey: CIBPIVAQARQOML-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.62, ALogP 4.86, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1
InChIKey: HUSHHMHALDKPKN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 393.52, ALogP 4.5, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: HMSOYXYBLZNHIF-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 615.7, ALogP 2.19, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): CC1(C)CN(C(=O)[C@H](CO)CC2CCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: IXLISGVDDDBZAI-SXMXNQBWSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.57, ALogP 2.84, HBA 6, HBD 2, PSA 95.66, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1O
InChIKey: OGJDMGQEYJFXFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ measured after 20 mins by HPLC method
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 321.38, ALogP 4.55, HBA 3, HBD 1, PSA 53.68, QED 0.77
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN(C)C)c3ccccc3)s2)cc1OC
InChIKey: NPCLLJJNGJAEPS-NPHAVVRNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 688.63, ALogP 5.78, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ncccc3c2)c1
InChIKey: AHPKYRCDJDTUOP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Nc1nc(NCCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: ZWXLWDCEWHLMNV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 507.56, ALogP 2.8, HBA 11, HBD 5, PSA 185.59, QED 0.1
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC(CO)(CO)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: KEYQOQRYLIXYFK-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 563.62, ALogP 2.72, HBA 12, HBD 3, PSA 153.26, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SMSOEZUYBOCTCT-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 580.74, ALogP 4.44, HBA 8, HBD 2, PSA 124.6, QED 0.4
Compound (SMILES): Cc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)s2)C3)cc1N1CCN(C)CC1
InChIKey: YANAYJVUGJZQRW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 551.69, ALogP 3.64, HBA 9, HBD 1, PSA 103.01, QED 0.39
Compound (SMILES): CN(c1ncnc2[nH]c3cc(C#N)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: VOGFSOGRDATBMJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.44, ALogP 2.8, HBA 6, HBD 1, PSA 95.63, QED 0.77
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC(O)CC3)ccn2)c1
InChIKey: ZIIWJGBCHJGEPR-HNNXBMFYSA-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 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(C3CCOCC3)nn2)[C@H]1O
InChIKey: CTVAGAFWHVRDAX-ONICRPCBSA-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 642.66, ALogP 1.22, HBA 14, HBD 3, PSA 159.03, QED 0.3
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: AFCWMWBOATWMJV-KHOVPCMASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 720.65, ALogP 6.25, HBA 9, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): CNc1ccc2cc(CC[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: MNSWNMQWUYUILS-MZTRBVECSA-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 432.53, ALogP 2.83, HBA 8, HBD 4, PSA 122.11, QED 0.38
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIKey: VXOKMSNYMXNIAX-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.35, ALogP 4.25, HBA 8, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)c1
InChIKey: AATSPYFUWUVIKH-ZJSXRUAMSA-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 = 39030 nM (pChEMBL 4.409999847412109)
Descriptors: MW 571.99, ALogP 4.41, HBA 5, HBD 4, PSA 112.22, QED 0.34
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C#N)C3)cc2F)N1CC(C)(C)F
InChIKey: YPBGOOHCEVJLME-SGANQWHYSA-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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 452.52, ALogP 5.49, HBA 3, HBD 1, PSA 46.06, QED 0.57
Compound (SMILES): NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: SASWWPISKHTFAO-CTNGQTDRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): C#CCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCC)c4[nH]3)(CC1)CC2
InChIKey: HPGLNKYCDIIEST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.56, ALogP 2.44, HBA 6, HBD 2, PSA 101.78, QED 0.62
Compound (SMILES): Nc1ccc2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: IIJIGPQRPSLOOH-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 4.37, HBA 7, HBD 2, PSA 104.87, QED 0.45
Compound (SMILES): Cc1cc(NCCN(C)CCCCc2ccccc2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: GRGXUPCDIGAJPU-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 586.74, ALogP 6.2, HBA 9, HBD 2, PSA 107.01, QED 0.15
Compound (SMILES): O=C(O)c1cnc(SCc2ccccc2)[nH]c1=O
InChIKey: FZQGMHMSZJMNOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 262.29, ALogP 1.76, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JBVPOLBOSKNBGA-IDPGMKSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Wistar rat brain membranes measured after 3 hrs by scintillation counting method
Measurement: Ki = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1150.79
Compound (SMILES): CC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: GQXKOINOVGJLTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 585.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 457.36, ALogP 3.62, HBA 6, HBD 1, PSA 86.35, QED 0.57
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1423.61
Compound (SMILES): CNc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RIQIVZAWHXXRDX-GFCCVEGCSA-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 430.43, ALogP 3.78, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccccc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: CHRKYCQDEABPCW-MXBUBSDBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 3.27, HBA 6, HBD 0, PSA 57.23, QED 0.58
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: AWXNIPCCRHONEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.6, ALogP 6.34, HBA 3, HBD 2, PSA 74.43, QED 0.25
Compound (SMILES): Cn1cc(Nc2ncc3cccc(NC4CCNCC4)c3n2)cn1
InChIKey: SJNLXXVIZURMKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.4, ALogP 2.27, HBA 7, HBD 3, PSA 79.69, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccncc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: KMIGNKVPSGYGNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.42, ALogP 2.03, HBA 6, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(C(C)=O)c4)nc32)c1
InChIKey: SDDKPSMWCYITGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.58, ALogP 5.29, HBA 8, HBD 2, PSA 118.87, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZYDNPRHGKNWOFG-DGGHJAQHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1642.85
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1CC1CC1
InChIKey: YNZSFAMFHMTZEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.19, ALogP 2.66, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: SLIYWFASMOQMIL-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 487.5, ALogP 4.49, HBA 5, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12
InChIKey: GBIAQCRLFDZGOQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 394.49, ALogP 4.4, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2ccc(C(O)c3ccccc3)cc2C1
InChIKey: GLMJPKDJXLIAAW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.49, ALogP 3.24, HBA 5, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4C(=O)C(CC4CCN(Cc6ccccc6)CC4)C5)CC3)c2c1
InChIKey: OJTNULHHPYTZHP-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)c(Br)c1
InChIKey: JJIHQWXMKUJYSJ-UFWORHAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.24, ALogP 5.71, HBA 5, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)ccc1OC
InChIKey: DWXKQXUYGSMPTF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.03, ALogP 2.27, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
InChIKey: MPKFFZIONLBHKZ-IYBDJRMXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 744.67, ALogP 6.45, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC2CCNCC2)cc1)NO
InChIKey: JEKIGUMFKBKJDP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.48, ALogP 1.95, HBA 5, HBD 5, PSA 119.56, QED 0.24
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1
InChIKey: YLNAHFZSJOAKMA-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 = 16760 nM (pChEMBL 4.78000020980835)
Descriptors: MW 386.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: POOPWCAXWDEVRF-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc(N)nc2-c2ccco2)ccc1=O
InChIKey: KLQQNDZPIWTDSO-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 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 268.28, ALogP 1.68, HBA 6, HBD 1, PSA 86.94, QED 0.76
Compound (SMILES): C[C@@H](Sc1nncn1C)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: XNTZQLJWAOOITP-LLVKDONJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.43, ALogP 4.24, HBA 6, HBD 0, PSA 63.91, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(=O)o2)cc1
InChIKey: CBTYUEOFKIDICE-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.54, HBA 4, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2[nH]c(N)nc(=O)c2c1
InChIKey: RUTIMVOEBJJVFP-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.37, HBA 6, HBD 5, PSA 124.26, QED 0.47
Compound (SMILES): CCn1c(-c2cccc(F)c2F)c(C#N)c2c(N)nc(C)nc21
InChIKey: KZKHIOSNPYLOFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.31, ALogP 3.16, HBA 5, HBD 1, PSA 80.52, QED 0.79
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1C#N
InChIKey: BMTJDOUSNRGOFM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 356.39, ALogP 2.32, HBA 6, HBD 2, PSA 113.38, QED 0.58