lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2ccc3nc(-c4ccc(F)cc4)c(CN4CCOCC4)n3c2n1
InChIKey: WUZYCULWCSYXRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.46, ALogP 4.14, HBA 5, HBD 0, PSA 42.66, QED 0.53
Compound (SMILES): COc1ccnc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIKey: WQNFSLJKLUZHSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.37, ALogP 0.73, HBA 7, HBD 3, PSA 120.86, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cncnc32)c(F)c1
InChIKey: BDMGVEWUECUCKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 286.27, ALogP 1.74, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(c1cnc(N2CC3CCCC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: ROHURPNCTCRSBQ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 361.51, ALogP 3.02, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): COc1cc(F)cc2[nH]nc(CCN3CCC4CC43)c12
InChIKey: DQXGHTZEGHIZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells incubated for 50 mins by Fluo-4 direct dye based FLIPR calcium flux assay
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 275.33, ALogP 2.35, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1Nc1ccccc1OC
InChIKey: HJKVUSLLRQSMRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase incubated for 30 mins by strand transfer activity
Measurement: IC50 = 10060 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 4.1, HBA 4, HBD 2, PSA 63.35, QED 0.7
Compound (SMILES): Cc1c2ccc(Nc3ncc(Cl)c(Nc4cccc(NC(=O)/C=C/c5ccccc5)c4)n3)cc2nn1C
InChIKey: FWJHTEUHBFZVLC-SDNWHVSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 510, ALogP 6.46, HBA 7, HBD 3, PSA 96.76, QED 0.22
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccccc1
InChIKey: XKTOCOBMUPVDOG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.46, ALogP 2.7, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCOCC3)cc21
InChIKey: ZMAYZSOJGBYCKS-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.93, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CCN(C(=O)CCl)CC1)c1nnc(C)n1-2
InChIKey: BWFQEBSNCVQVDP-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 331.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 559.52, ALogP 4.54, HBA 7, HBD 1, PSA 92.48, QED 0.47
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: QIJWNHQBVVQKDC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.57, ALogP 2.99, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): CC(C)N(C(=O)Cc1cnn(C)c1-c1ccccc1)[C@@H](c1cn(C23CC(C)(C2)C3)nn1)c1cc(F)ccc1F
InChIKey: DEOSSVFBJKDTJX-AYMNYOFFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.62, ALogP 5.43, HBA 6, HBD 0, PSA 68.84, QED 0.3
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2cccc3ccccc23)c1
InChIKey: AYWJXFLIABGPNO-DHZHZOJOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 318.33, ALogP 4.14, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): C=CCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: AXLNKBOXUABBHD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 3.22, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): N[C@H](CNC(=O)c1cc2ccccc2s1)C(=O)O
InChIKey: NGJUUXGPJRIJPT-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 264.31, ALogP 1.04, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): O=C(c1nnc(N2CC[C@H](O)C2)s1)N1CC2(CCOCC2)C1
InChIKey: ZDBACDHZESNSOG-JTQLQIEISA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 324.41, ALogP 0.36, HBA 7, HBD 1, PSA 78.79, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)NCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.[Na+]
InChIKey: RIVFCJHRIWOXAH-WVGUNSQQSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 572.63, ALogP -2.89, HBA 13, HBD 8, PSA 247.74, QED 0.11
Compound (SMILES): Nc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1
InChIKey: LFWJZRIBBJFCMH-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 343.17, ALogP 4.78, HBA 2, HBD 1, PSA 35.25, QED 0.48
Compound (SMILES): O=C(Nc1c(-c2cccc(Cl)c2Cl)ccc2c1CCC2)NS(=O)(=O)CCO
InChIKey: GSIYMGFYAPHXFA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 429.33, ALogP 3.59, HBA 4, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2cnnc2SC1
InChIKey: OMFCTCUDUFCXGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay relative to control
Measurement: IC50 = 64.65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.5, ALogP 4.21, HBA 8, HBD 0, PSA 77.96, QED 0.39
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CC3(CCN(c4cnc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: POEYPSFEYMGCRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 301.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.44, ALogP 3.55, HBA 6, HBD 1, PSA 95.32, QED 0.7
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: NTIPZOXLPXJEKL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 322.41, ALogP 2.86, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CC(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: IPAZKMJLIRXWNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.68, ALogP 3.91, HBA 8, HBD 3, PSA 135.72, QED 0.4
Compound (SMILES): COc1ccc(OC(=O)c2cc(-c3ccc4ncnc(N[C@H]5CCN(C(=O)C6CCOCC6)C5)c4n3)cnc2OC)cc1
InChIKey: OHSQVWPNSXBZND-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 584.63, ALogP 3.76, HBA 11, HBD 1, PSA 137.89, QED 0.24
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2ccn(CC(F)(F)F)c(=O)c12
InChIKey: YZRSKBMBCJJGSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 499.49, ALogP 4.43, HBA 8, HBD 1, PSA 97.19, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: QBFXTZFNFMMTQB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 635.94, ALogP 6.27, HBA 9, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): Cc1cc(O)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c1
InChIKey: TULITILZWGTOQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.28, ALogP 2.45, HBA 6, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): O=C(Nc1cnccc1-c1ccsc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: WVRIHFWPRQLAAN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 396.48, ALogP 5.61, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2(C)C
InChIKey: FTRKBDJHGAHLAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 612.76, ALogP 5.49, HBA 9, HBD 3, PSA 128.37, QED 0.21
Compound (SMILES): CCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(CC)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2COC(C)(C)CN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: YLXGQFBUQVUAIH-QEDWLQKKSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Displacement of biotinylated peptide from C-terminal 6His-tagged human soluble TNFR1 (1 to 211 residues) extracted from Sf21 baculovirus expression system incubated for 90 mins by LanthaScreen Eu based TR-FRET binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2101.81
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: OYHUNHKXCSGCNU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 517.63, ALogP 4.47, HBA 8, HBD 0, PSA 65.4, QED 0.24
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCOCC1
InChIKey: ATLUDBYKBDQUBS-RPBOFIJWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.55, ALogP 5.17, HBA 4, HBD 0, PSA 34.59, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3cccc(C(F)(F)F)c3)c1-2
InChIKey: KCTOEFJSYCWRTQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.65, ALogP 6.17, HBA 7, HBD 3, PSA 122.28, QED 0.11
Compound (SMILES): O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@]1(CCc3cc(Cl)ccc31)CO2
InChIKey: YLXRDIJLTBHLLJ-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant 6xHis-tagged MCL-1 (171 to 327 residues) extracted from Escherichia coli using (Biotin-DMRPEIWIAQELRRIGDEFNAYYARR) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.9, ALogP 4.92, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: YHCUIKZSZDBPQO-SKQWTEPWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 725.11, ALogP 14, HBA 4, HBD 2, PSA 58.92, QED 0.09
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: BSKRBEMPCJEIII-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.76, ALogP 4.55, HBA 1, HBD 3, PSA 60.68, QED 0.5
Compound (SMILES): Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)c1
InChIKey: YELKPOSQKJTTLH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.98, ALogP 5.61, HBA 4, HBD 2, PSA 95.58, QED 0.35
Compound (SMILES): Fc1cc(F)c2c(c1)NC(=S)C2
InChIKey: QNAGRTXNIAGTBR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 185.2, ALogP 2.26, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc12
InChIKey: FVEVJDHTMSQGMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 404.43, ALogP 2.11, HBA 9, HBD 2, PSA 127.99, QED 0.52
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)CC(C)(C)C)c2)s1
InChIKey: ZTMAFRVLDLCYPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 538.74, ALogP 4.48, HBA 7, HBD 3, PSA 126.49, QED 0.32
Compound (SMILES): O[C@H]1CC[C@@H](N[C@@H]2CCC[C@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-QDEZUTFSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2cccc(F)c2c1=O
InChIKey: CDJBZSJCPWZXJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.53, ALogP 4.12, HBA 6, HBD 3, PSA 112.36, QED 0.33
Compound (SMILES): CCCCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CSCCCSC[C@H](NC1=O)C(=O)N[C@@H](CCCC)C(=O)NCCC(=O)N2
InChIKey: WODVGYJDEJFRIN-UAGUUFGPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRas G12D mutant incubated for 0.5 hrs by absorbance based analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1236.5
Compound (SMILES): CS(=O)(=O)Nc1cccc(N2CCc3ccc(-c4ccnc5[nH]ccc45)cc3CC2=O)c1
InChIKey: WIEJKTUVRNADOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 446.53, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): O=C(NO)[C@H](COCc1ccccc1)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: CBJBIXBBRYRDMT-LJAQVGFWSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.6, ALogP 3.53, HBA 6, HBD 2, PSA 80.26, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FEDLASHGVOYMNO-MYEMGHOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1702.94
Compound (SMILES): CC[C@@]1(c2cccc(-c3cncn3C)c2)C2=C(CC(C)(C)NC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: CDXJKAMTANTXFT-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3alpha extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 470.5, ALogP 4.5, HBA 5, HBD 3, PSA 87.63, QED 0.53
Compound (SMILES): Cn1cnc2ccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)cc21
InChIKey: DTJUVICLRGRAMY-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 577.62, ALogP 5.78, HBA 8, HBD 1, PSA 104.29, QED 0.23
Compound (SMILES): CC#CCn1cc(N(C)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: NRQJEMDYHYCNFH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.49, ALogP 1.93, HBA 7, HBD 2, PSA 113.14, QED 0.6
Compound (SMILES): N#Cc1cccnc1NC(=O)NC(=O)CSC(=S)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: RKVBJTUDSKIPMZ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 529.61, ALogP 3.02, HBA 8, HBD 4, PSA 148.37, QED 0.37
Compound (SMILES): C#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)[C@@H](C(=O)NC(C)(C)C)c2csc3ccccc23)cs1
InChIKey: NBLAYHIFDLIFHK-AREMUKBSSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Induction of thermal stabilization of GPX4 in human HT-1080 cells at 57 degree C incubated for 2 hr by CETSA analysis
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.67, ALogP 6.3, HBA 7, HBD 1, PSA 88.33, QED 0.26
Compound (SMILES): Clc1ccccc1CNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: IXAFEKWUAGGBGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.86, ALogP 5.78, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1
InChIKey: XCTBEHJCEMNFCT-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 527.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): CCCCCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: NQCNOACPFDNGPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.43, ALogP 5.11, HBA 1, HBD 2, PSA 27.82, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c1
InChIKey: UTHDRWFZVYHBOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2406 nM (pChEMBL 5.619999885559082)
Descriptors: MW 610.63, ALogP 1.43, HBA 10, HBD 3, PSA 185.75, QED 0.28
Compound (SMILES): CC(c1ccc2ncccc2c1)n1nnc2ncc(N3CCN(Cc4ccc(/C=C/C(=O)Nc5ccc(F)cc5N)cc4)CC3)nc21
InChIKey: ZQWYQJJGOBPPDU-MDWZMJQESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu:Tyr)(4:1) and ATP as substrate incubated for 45 mins by Kinase-Glo Max reagent based luminescence analysis
Measurement: IC50 = 54.88 nM (pChEMBL 7.260000228881836)
Descriptors: MW 628.72, ALogP 5.07, HBA 10, HBD 2, PSA 130.98, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: FROXEVXHCJIVCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.41, ALogP 6.84, HBA 8, HBD 2, PSA 105.83, QED 0.19
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccccc4)c3)cc12
InChIKey: ANDFSSSPQCRKIC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.41, ALogP 4.26, HBA 3, HBD 4, PSA 100.01, QED 0.42
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)Nc2ccccc2N)s1
InChIKey: LAFHWADDRBBACZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.66, ALogP 7.24, HBA 6, HBD 3, PSA 89.27, QED 0.19
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: ZHCMXOFGOLWOIZ-XKCSPQBFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1OC
InChIKey: KDZDJVWGNAWOKK-CCYSWBQLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 18770 nM (pChEMBL 4.730000019073486)
Descriptors: MW 544.69, ALogP 5.91, HBA 6, HBD 1, PSA 105.49, QED 0.49
Compound (SMILES): C=CC(=O)NCC(=O)NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIKey: RKMSQOXMIOSFKO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 359.47, ALogP 1.22, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): COc1cn(C(C)c2ccc(F)c(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: DEHCVGNMIANPJY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.95, ALogP 4.55, HBA 9, HBD 1, PSA 113.74, QED 0.35
Compound (SMILES): O=C(CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Cl)cc1
InChIKey: GNXCGDUKDLVPMZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition measured upto 60 mins by absorbance based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 443.74, ALogP 4.65, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(C2CCCCC2)CC1
InChIKey: YRWLWGKTJCIUII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.53, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cn1cnnc1C1CCN(c2c(C#N)cccc2-c2ccc(F)nc2)CC1
InChIKey: LCDPXGBXYYBDQE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.41, ALogP 3.27, HBA 6, HBD 0, PSA 70.63, QED 0.67
Compound (SMILES): COc1cccc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: LXFVTLYKLBWOGI-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.6, ALogP 3.54, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C)c2F)n1
InChIKey: SELKRNUTGPMVKM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): Cc1cc(C)c2ccc3nc(-c4ccccc4)c(CN4CCCCC4)n3c2n1
InChIKey: ARLSIVKDKJZNTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.5, ALogP 5.15, HBA 4, HBD 0, PSA 33.43, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(F)c1
InChIKey: LAZMQBKNUODYJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: BGMMSZPILMLWGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.51, ALogP 4.92, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: YKNBSYYYBWQJQW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 478.32, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): Cc1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: KAMDQDSAGZADOI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.55, ALogP 4.48, HBA 5, HBD 3, PSA 108.64, QED 0.53
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: FRWKICIARMXTTJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.37, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@H](C)CO)cc1Cl
InChIKey: PLAKSSOKPNTDOR-OGZQLISNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.1, ALogP 7.51, HBA 4, HBD 2, PSA 65.28, QED 0.22
Compound (SMILES): COc1cccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)c1
InChIKey: JPGFWXCBZJBISJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 384.46, ALogP 5.66, HBA 6, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: IWHNQHIGCJNHIB-CTTMZMSRSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 769.27, ALogP 5.47, HBA 8, HBD 3, PSA 149.29, QED 0.11
Compound (SMILES): Cc1cc(N2CC3COCC3C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: QZLXQDAXBGMGOL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.44, ALogP 3.48, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cccc(-c4ccc5c(-c6cccc(C(F)(F)F)c6)cn(CCC(=O)O)c5c4)c3)cc2)CC1
InChIKey: FYEWKVXCSWSHQY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 641.69, ALogP 7.72, HBA 5, HBD 1, PSA 75.01, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: KRUPBGHFYBBQAP-KFYUKPNESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate measured for 1 hrs by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.61, ALogP 1.29, HBA 7, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1
InChIKey: FNPMPZHLRIIPHE-RMKNXTFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 424.51, ALogP 4.01, HBA 7, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): CCC(C)Oc1nc(Cc2cc(C)cc(C)c2)c(C)c(=O)[nH]1
InChIKey: OTBNNRQDGWVLAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity incubated for 30 mins by liquid scintillation method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.4, ALogP 3.46, HBA 3, HBD 1, PSA 54.98, QED 0.92
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIKey: LSHMIKTWGOMKLH-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 2.15, HBA 7, HBD 1, PSA 96.77, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: FYLSEOGRUPJESN-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 437.54, ALogP 2.15, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(C(F)(F)F)ccn4)nn3)s2)cc1
InChIKey: PSBJIWDCCMIDNL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 508.51, ALogP 3.14, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: DDXPKIOYYDTQLO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 495.5, ALogP 3.64, HBA 5, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)cc1F
InChIKey: DDSMXXZSXBMMSP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 475.75 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.4, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1O[C@@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C[C@H]1O
InChIKey: XHBUAQXAKOIHTC-ZLNRFVROSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Binding affinity to Escherichia coli LpxC assessed as inhibition constant
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.48, ALogP 1.61, HBA 6, HBD 3, PSA 91.26, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)s2)cc1)N1CCC[C@H]1CO
InChIKey: NQKNLBPTVBCMGC-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 629.75, ALogP 3.07, HBA 13, HBD 2, PSA 141.96, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Cl)cc43)C(=O)N2C2CC2)cc1
InChIKey: BBMWZBMPMQXIME-WPVBHTSVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5134 nM (pChEMBL 5.289999961853027)
Descriptors: MW 474.95, ALogP 3.08, HBA 6, HBD 2, PSA 121.93, QED 0.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCNC(=O)CS)OC1=O
InChIKey: GTLWGEHUUHHFQL-VIKXLBOFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.73, ALogP 1.46, HBA 10, HBD 4, PSA 138.85, QED 0.18
Compound (SMILES): CNc1ncc2cc(-c3ccc(Cl)cc3Cl)c(=O)[nH]c2n1
InChIKey: LUOIUQFNAHONJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.17, ALogP 3.33, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)noc2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: GWAHOLRICWLCEA-DCTYMBCZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.98, ALogP 5.23, HBA 7, HBD 2, PSA 118.18, QED 0.39
Compound (SMILES): CC(Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: VICVDYWQZXQHFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.87, ALogP 4.11, HBA 6, HBD 1, PSA 82.03, QED 0.53
Compound (SMILES): Clc1ncnc2c1nnn2Cc1ccccc1
InChIKey: KVYUVZPCMWVWAU-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 245.67, ALogP 1.92, HBA 5, HBD 0, PSA 56.49, QED 0.65
Compound (SMILES): O=C(Nc1c(-c2cccc(Cl)c2Cl)ccc2c1CCC2)NS(=O)(=O)c1cccc(Br)n1
InChIKey: BREDCSSYTKWJML-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 541.25, ALogP 5.82, HBA 4, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)[C@H]2CC[C@@H](NC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1F
InChIKey: NYPNHKHHJGWGKN-GRGXKFILSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 641.65, ALogP 5.93, HBA 6, HBD 3, PSA 126.07, QED 0.19