lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc(C(=O)NCC3CCN(C)CC3)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: AVVYTBZQNLISLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.56, ALogP 2.68, HBA 6, HBD 1, PSA 72.16, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2F)n(C)c1=O
InChIKey: GLEJWPSVCTYYIC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.49, ALogP 2.76, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): CCOC(=O)/C(C#N)=C(\c1ccc(O)cc1)N1CC(=O)N(/N=C(\C)c2ccc(O)cc2O)C1=S
InChIKey: BMPTXDLKHXXCMZ-AQLMRPAESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 480.5, ALogP 2.45, HBA 9, HBD 3, PSA 146.69, QED 0.19
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1C
InChIKey: LKHBVMHFJYFFKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Nc1cccc(-c2c(-c3cc[nH]n3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: PCYYUIIBSKPSCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 599.58, ALogP 6.2, HBA 9, HBD 3, PSA 153.95, QED 0.18
Compound (SMILES): Nc1ccc2cc1OC/C=C/CNc1ncc(-c3ccccn3)c(n1)N2
InChIKey: ZIBNPRMRTSOPFE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 346.39, ALogP 3.22, HBA 7, HBD 3, PSA 97.98, QED 0.46
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: BEEOECFSSLHUJR-SANMLTNESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 643.22, ALogP 6.17, HBA 8, HBD 3, PSA 129.95, QED 0.15
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: FMGALEFRCKPSHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 395.47, ALogP 4.09, HBA 5, HBD 0, PSA 62.22, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CSCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PYMRXCFAOAFTGR-DYVMYPEFSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of PRMT9 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.64, ALogP 2.16, HBA 10, HBD 4, PSA 131.34, QED 0.35
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-KJZQOGBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O/N=C/CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: TZHDABLSSVGCNR-CPNJWEJPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced increase in intracellular Ca2+ level
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.34, ALogP 4.4, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@H](C)N)sc2-c2ccc3ncnn3c2)n1
InChIKey: RVMLOKBXQFATBE-NSHDSACASA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 379.45, ALogP 2.51, HBA 8, HBD 2, PSA 111.09, QED 0.56
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: GIIDSHWKTQBRGB-DCXXXQMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 577.71, ALogP 0.67, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): COc1ccccc1C1=C(C#N)/C(=C(/C#N)c2nnn[nH]2)NC(C)(c2ccccc2OC)C1
InChIKey: XMRMLAOVUHZLII-RELWKKBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.48, ALogP 3.34, HBA 8, HBD 2, PSA 132.53, QED 0.58
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)s2)n1
InChIKey: CTNBHQJETORMIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 686.86, ALogP 4.8, HBA 13, HBD 1, PSA 129.41, QED 0.12
Compound (SMILES): COc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: ZDQTUWBKEDTMHG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.42, ALogP 3.6, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: AHMLLEUEIJSJSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.31, ALogP 6.51, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4n[nH]c5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: IYWYHDLOCSDKEQ-UWJYYQICSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 405.48, ALogP 3.26, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CC(=O)OCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: GQSOFPJIGWPTDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.73, ALogP 2.94, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: FPLGAASDZAAKLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 696.74, ALogP 6.38, HBA 11, HBD 1, PSA 123.55, QED 0.19
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RZVQZONWYMNTJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.57, ALogP 1.63, HBA 12, HBD 4, PSA 168.44, QED 0.26
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(CC(F)(F)F)C2)n1
InChIKey: MSLCBXFEYCLQNV-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 683.16, ALogP 7.69, HBA 8, HBD 2, PSA 109.34, QED 0.16
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: MXOOAEUYFIWKTF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 470.66, ALogP 4.89, HBA 4, HBD 2, PSA 47.61, QED 0.49
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
InChIKey: DDQCHXLIWNXUOS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.53, ALogP 2.94, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): O=P1(O)Oc2c(C3=C4C=CC=C5C=CC6=C(C(=C3)CC=C6)C54)cc3ccccc3c2-c2c(c(-c3cc4cccc5ccc6cccc3c6c54)cc3ccccc23)O1
InChIKey: BYUYAYNQARHDBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 750.79, ALogP 13.73, HBA 3, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): O=C(NCc1ccc(-c2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)s1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: ODKXPJUKDXDIIX-OUBUFZLKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 863.05, ALogP 7.41, HBA 10, HBD 6, PSA 164.22, QED 0.05
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: QKXGTJDGDYIKQD-FFUNVAGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 515.62, ALogP 5.33, HBA 5, HBD 0, PSA 71.33, QED 0.26
Compound (SMILES): COc1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: UUWJZAUXJZLZKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: VRIFHRFJAFIDKD-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)ccc1-c1cnc2c(N)c(Cl)ccn12
InChIKey: BPCRDYOOHIXMPZ-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P13Kdelta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 434.95, ALogP 3.13, HBA 6, HBD 3, PSA 109.72, QED 0.58
Compound (SMILES): Cc1cc(CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CNSDIANIGRQALJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.48, ALogP 3.68, HBA 6, HBD 1, PSA 78.79, QED 0.72
Compound (SMILES): CC(NC(=O)c1cccc(OCc2cccnc2)c1)(C(=O)O)c1ccccc1
InChIKey: DVHIUCRLOACSMB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.41, ALogP 3.39, HBA 4, HBD 2, PSA 88.52, QED 0.66
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
InChIKey: NTBRILZWZVDLBS-DKJCSDNDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 expressed in CHO-K1 cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.63, ALogP 4.16, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): CCOC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: STMNCCIBNBNPDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.58
Compound (SMILES): O=C(C[C@H](Cc1ccc(O)cc1)n1nncc1CNS(=O)(=O)c1ccc(-c2ccccn2)s1)NO
InChIKey: LWNJKRUKVSPFJT-INIZCTEOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.59, ALogP 2.27, HBA 10, HBD 4, PSA 159.33, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: JMZXYZSTEKMPDV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.49, ALogP 2.76, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCOc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LYTOXYLKNVJQTN-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.97, ALogP 3.3, HBA 8, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): CN1CC[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: BYRAPCDNKKBHQX-MLBFCADUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 423.56, ALogP 2.72, HBA 5, HBD 2, PSA 68.8, QED 0.73
Compound (SMILES): COc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: HHTVRGGULXZWAQ-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.51, ALogP 2.45, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): COc1cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
InChIKey: QEEDUMPROBPDTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.48, ALogP 3.7, HBA 9, HBD 2, PSA 111.92, QED 0.32
Compound (SMILES): C(#CC1CC1)c1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIKey: PXAKIGRTDJTWAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 400.44, ALogP 3.45, HBA 8, HBD 1, PSA 77.33, QED 0.67
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1Cl
InChIKey: YRONSGXPUSDUJN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 354.79, ALogP 4.86, HBA 4, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: CDSZJHIMMCJWDW-SANMLTNESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 675.22, ALogP 4.65, HBA 10, HBD 3, PSA 148.41, QED 0.15
Compound (SMILES): C[C@H](CCC[C@H](C)C(=O)NS(C)(=O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: HYAMMLXARLTFPW-IQJMWHLXSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at Strongyloides stercoralis DAF-12 LBD transfected in CHO cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.74, ALogP 5.65, HBA 4, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): COc1ccnc(N(C)CCNC(C)=O)n1
InChIKey: UTFYDOYWCOWNJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Antagonist activity at human MT2 receptor by BRET assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 224.26, ALogP 0.06, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)C=CS(=O)(=O)O4)ccc2F)C[C@H](C)O1
InChIKey: ZNEJHCCREQHQMJ-OKILXGFUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 496.54, ALogP 2.57, HBA 7, HBD 1, PSA 119.08, QED 0.65
Compound (SMILES): CC(=O)c1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: XBTVLQSGUDFJIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 350.42, ALogP 3.8, HBA 6, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c12
InChIKey: XOSKGVORWORZSZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.39, ALogP 4.49, HBA 4, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): O=C(CO)Nc1cccc(NC(=O)c2cccnc2)c1
InChIKey: ZKSUZZIQWIUBCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.28, ALogP 1.26, HBA 4, HBD 3, PSA 91.32, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GDPFIUVBXDPQQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc5ccccc45)c3c2)COc2ccccc21
InChIKey: PVEWIGOTDMRJPA-VWLOTQADSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.52, ALogP 5.14, HBA 3, HBD 2, PSA 74.43, QED 0.39
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 439.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C
InChIKey: VDNAKRUIARBLPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1F
InChIKey: ZZNHNGWYLUNNCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as decrease in SLP-76 phosphorylation at Ser376 incubated for 1 hr by ELISA
Measurement: IC50 = 424.05 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NC3CCN(c4ccc(C)cc4Cl)C3=O)c2c1
InChIKey: ZSATYRRCVARMFY-UHFFFAOYSA-N
Target: Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94766
Assay: Binding affinity to biotinylated B3GAT3 (unknown origin) assessed as dissociation constant by biolayer interferometry (BLI) analysis
Measurement: Kd = 6619 nM (pChEMBL 5.179999828338623)
Descriptors: MW 453.88, ALogP 3.02, HBA 5, HBD 2, PSA 108.57, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O
InChIKey: DAGRIWYZGLSYMR-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 539.04, ALogP 4.78, HBA 7, HBD 2, PSA 89.64, QED 0.29
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccc2)c1)c1nccs1
InChIKey: NQONSRIXLNWNED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 11.32 nM (pChEMBL 7.949999809265137)
Descriptors: MW 442.55, ALogP 4.28, HBA 8, HBD 2, PSA 79.1, QED 0.46
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
InChIKey: GXELZXDURVDKHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.47, ALogP 2.71, HBA 11, HBD 1, PSA 126.9, QED 0.49
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4c(ccn4C)c3)c3c(N)ncnc32)CC1
InChIKey: PNUJJFSOEXQBMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.52, ALogP 3.22, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: AASNMPBNCSJNJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 717.88, ALogP 2.65, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): C[C@H](C[C@H](CO)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BLBHPKKKTVUSPA-UKRRQHHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(N3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by enzyme addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.39, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DFIYDVNNEXVLIR-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.35, ALogP 2.44, HBA 3, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1
InChIKey: WWKUISCUIVGTRI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.54, ALogP 3.39, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: OBFXNRCXGLKLIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.73, HBA 3, HBD 1, PSA 47.17, QED 0.54
Compound (SMILES): C[C@@H](COCCC(=O)NCCN(C)c1ncc(C(=O)NO)cn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: TWBMNJILNLYDBC-NSHDSACASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 502.45, ALogP 0.16, HBA 10, HBD 5, PSA 174.46, QED 0.15
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: MECQLAALMULTBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 700.88, ALogP 2.93, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CC(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: QSMMDWRCUFTRDL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXRalpha transfected in HEK293T cells incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 4.27, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: WQDFAUJSOUQVHN-YDPTYEFTSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): Cc1ncsc1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(CCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: PDUVJXRAGKLQSQ-CENKHQFISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 28380 nM (pChEMBL 4.550000190734863)
Descriptors: MW 924.2, ALogP 9.36, HBA 9, HBD 6, PSA 195.85, QED 0.03
Compound (SMILES): Brc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: SLSUSTMIOQXQLQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP-NFAT2-alpha2B-AR cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 277.12, ALogP 3, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc(OCc2cccnc2)c1
InChIKey: CLRQCZQJLRXMND-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 388.42, ALogP 3.01, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=CO
InChIKey: SSZQPLHPTMQPFE-RUUKGECQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 810.95, ALogP 5.7, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3S(C)(=O)=O)ncc21
InChIKey: YPDUSHVYTLTRGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): O=c1ccc2c(N3CCC(O)(CCP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: PTXCPDXJYONNJT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.3, ALogP 0.22, HBA 6, HBD 4, PSA 139.64, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccc(OCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: XOVZHEIWBYATEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 738.76, ALogP 3.2, HBA 13, HBD 5, PSA 223.18, QED 0.05
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: MXDDCFQKKVAILE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.47, ALogP 3.65, HBA 5, HBD 2, PSA 103.45, QED 0.67
Compound (SMILES): CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: HHRFPSRSBZRZAM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 974.21, ALogP 7.65, HBA 9, HBD 3, PSA 179.26, QED 0.08
Compound (SMILES): C[C@@]1(C[C@H](N)C(=O)O)C[C@@H]1C(=O)O
InChIKey: UIVFLGAOAYOEOM-FOHZUACHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BANJXPJENSPJOI-GPDYWRALSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1552.76
Compound (SMILES): CCCCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VHLCIKPOQUUMAZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.48, ALogP 2.37, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)cc1
InChIKey: VMMJPRHBWAWSAE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.56, ALogP 5.83, HBA 4, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCN3CCCC3)cc1C2=O
InChIKey: BPIDHABKHIILRF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.43, ALogP 2.04, HBA 7, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ARBIWOBPWZCEPJ-AAPYZVCASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1758.03
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3nc(C4CCOCC4)no3)c2)C2(C)CN(C)C2)cc1
InChIKey: TYZJUKKKQQGWFK-NDEPHWFRSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 461.61, ALogP 4.94, HBA 6, HBD 1, PSA 71.62, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ZAWQISNPDMQAOJ-KNTDDGRESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.73, ALogP 6.89, HBA 8, HBD 2, PSA 118.57, QED 0.19
Compound (SMILES): COc1cccc(COc2cc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)ccc2OC)c1
InChIKey: ZRJDQXWXRGGUSL-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma by luciferase reporter gene assay
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 525.61, ALogP 4.01, HBA 8, HBD 2, PSA 129.31, QED 0.42
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: WNEDTUFSYUEAFZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.5, ALogP 3.96, HBA 5, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: ODFOQTUPQNKKDJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.67, ALogP 3.8, HBA 9, HBD 2, PSA 129.33, QED 0.26
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCC4)nc3)nc2)[nH]n1
InChIKey: PMEPHEPWKPHPON-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as calcium ionophore A23187-stimulated LTB4 release preincubated with compound for 4 hrs followed by calcium ionophore A23187 induction and measured after 15 mins by competitive immuno assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 321.38, ALogP 3.25, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): Ic1ccc(Nc2nc3ccccc3c3[nH]c(-c4ccccc4)nc23)cc1
InChIKey: VZSHMDYVZBBIAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.29, ALogP 6.13, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: DMMDLLNJWIXDBF-KCJUWKMLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.33, ALogP -0.23, HBA 7, HBD 3, PSA 154.31, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: RVBIBDGDUFYRME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 329.79, ALogP 3.12, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ncnc2[nH]ccc12)c1nccs1
InChIKey: XHPKOEVEHZWPCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.46, ALogP 2.41, HBA 8, HBD 2, PSA 95.75, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(O[C@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: DFGYFXJMFRWQGT-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 433.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.52, ALogP 2.95, HBA 8, HBD 3, PSA 105.47, QED 0.54
Compound (SMILES): CC(c1nc(-c2ccc(-c3ccc(C(=O)O)s3)cc2)no1)c1cccc2ccccc12
InChIKey: MJPYWXVQKSLPLT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro by biolayer interferometry analysis
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 426.5, ALogP 6.47, HBA 5, HBD 1, PSA 76.22, QED 0.35
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OC[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: LVRXKANVLQJEAI-XRLNRYFPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 810.95, ALogP 5.56, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): CCCNNC(=O)CCNC(=O)/C=C/c1cccnc1
InChIKey: ATWKXQVZZQQUCD-AATRIKPKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.63, HBA 4, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: WFEICHCOMPPWEZ-XUJVJEKNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.48, ALogP -2.19, HBA 9, HBD 6, PSA 228.05, QED 0.19
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(C(F)(F)F)c3)ncc21
InChIKey: NYIYOLAAKKYSIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1cccc(-c2nc(NC(=S)[C@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: AWQJPZQNQQBSPB-OAHLLOKOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.6, ALogP 4.34, HBA 8, HBD 2, PSA 94.02, QED 0.43
Compound (SMILES): COc1cccc(COc2ccc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)cc2OC)c1
InChIKey: RXHAVBFDSNDXKQ-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma by luciferase reporter gene assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.61, ALogP 4.01, HBA 8, HBD 2, PSA 129.31, QED 0.42