lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(CC(=O)O)c(C)n(Cc3ccc(S(C)(=O)=O)cc3)c2n1
InChIKey: NPOCFSXGYJJYTJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.45, ALogP 2.73, HBA 5, HBD 1, PSA 89.26, QED 0.74
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccc3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: XMVSHQFUFFWCTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): COc1ccccc1NC(=S)NCCN(C)C
InChIKey: WGGARZSAXKSVFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.37, ALogP 1.54, HBA 3, HBD 2, PSA 36.53, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1C#N.Cl
InChIKey: SEQKWVFOCJDPPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 310.37, ALogP 3.6, HBA 3, HBD 1, PSA 45.05, QED 0.89
Compound (SMILES): CCCCCCNc1nc(C)cc(NCCN(C)C)n1
InChIKey: ZWDVYAZGJHLPNO-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 279.43, ALogP 2.75, HBA 5, HBD 2, PSA 53.08, QED 0.65
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3cccc(Cl)c3)cc2NC1=O
InChIKey: YAWQZFGLKASOPO-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.05, ALogP 4.36, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1ccc(Br)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: ABMZNHFXMISQIN-IMDCKVJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 616.03, ALogP 6.48, HBA 3, HBD 4, PSA 82.26, QED 0.2
Compound (SMILES): CCC(=O)NC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: NALLTBMZGLIISQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 280.37, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12
InChIKey: XEFFAIIXHQWESO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 366.81, ALogP 3.91, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): CC(C)C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1CCN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: IIVSPVPFSZLEIP-SANMLTNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 498.58, ALogP 6.09, HBA 5, HBD 1, PSA 87.9, QED 0.32
Compound (SMILES): Cc1cc(N2CCNCC2)n2nc(SCc3ccccc3)nc2n1
InChIKey: QRXVRSQEGODRCB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.46, ALogP 2.13, HBA 7, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: VSIGRHLUBMMDQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 543.82, ALogP 6.71, HBA 4, HBD 1, PSA 69.72, QED 0.19
Compound (SMILES): Fc1ccc(F)c(-c2cc(Nc3ccnc4cn[nH]c34)ccn2)c1
InChIKey: DUNSTQZKFKHIIG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.31, ALogP 4.04, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: ALHAYGHGMHOIGZ-VNACGOBZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 846.99, ALogP 1.29, HBA 8, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1
InChIKey: HWSPBTHTURAQDM-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.42, ALogP 4.13, HBA 6, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): CC(C)N(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: IQUMXSLUMPFGAG-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 6.6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COCCNC(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: QLUOOBGCXBFVHJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.51, ALogP 0.32, HBA 10, HBD 2, PSA 136.03, QED 0.52
Compound (SMILES): Cc1cc2oc(=O)[nH]c2cc1Cl.NC(CO)(CO)CO
InChIKey: JXOGSMSAIVQXAH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 183.59, ALogP 2.08, HBA 2, HBD 1, PSA 46, QED 0.68
Compound (SMILES): CC1(c2cccc(Cl)c2)NC(=O)c2c(Cl)cc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21
InChIKey: RZKFMYXHNVBJJV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.33, ALogP 3.5, HBA 7, HBD 3, PSA 118.01, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(F)c1-c1cccc2ncnn12
InChIKey: GRRJHIVATRJJEV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 252.25, ALogP 2.72, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
InChIKey: BCKFHTQSIHLUGM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ccnc2ccc(Br)cc12
InChIKey: ORKGHNGKNDEWIV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 507.39, ALogP 4.55, HBA 6, HBD 3, PSA 95.17, QED 0.35
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: BBYZVSNUMPLANP-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 41060 nM (pChEMBL 4.389999866485596)
Descriptors: MW 368.48, ALogP 4.07, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CN(C/C=C/c1cccs1)Cc1cccc2cc[nH]c12.Cl
InChIKey: CYBUSSZTJAAKEI-CDQVLDCRSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 282.41, ALogP 4.37, HBA 2, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C(O)c1ccc(/C=C2\Oc3cc(OCc4cccc5ccccc45)ccc3C2=O)cc1
InChIKey: NQIMDXPAAXIWPN-QFEZKATASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.44, ALogP 5.73, HBA 4, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(Nc1ccc(F)cc1)CC3
InChIKey: BCJXCFAQIJNDQW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 456.55, ALogP 5.16, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cc1nc(N)nc(N2CC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCOCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: PQHRMSLPALWUAE-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 588.67, ALogP 3.27, HBA 10, HBD 1, PSA 143.26, QED 0.27
Compound (SMILES): N=C1NC(=O)/C(=C/c2csc(-c3ccc(C(F)(F)F)cc3)n2)S1
InChIKey: UCIUWYIJNVMZNY-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.37, ALogP 3.97, HBA 5, HBD 2, PSA 65.84, QED 0.8
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: JEOHIQGNLZNULT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 604.7, ALogP 5.38, HBA 9, HBD 2, PSA 119.7, QED 0.16
Compound (SMILES): O=C1CCc2cc3cc(c2N1Cc1ccccc1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: AFKBQOSFOXILAT-SYUVZMNCSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 587.08, ALogP 4.51, HBA 9, HBD 2, PSA 104.46, QED 0.34
Compound (SMILES): CN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: SHYFEBUYIACRQU-IBJHQLCKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 628.57, ALogP 6.42, HBA 4, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2CC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: XQWMHNVWNSLLBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.44, ALogP 3.13, HBA 9, HBD 2, PSA 113.35, QED 0.47
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(-c2nnc(-c3ccncn3)n2-c2ccccc2Cl)cc1
InChIKey: GQOVEMXVWLBEGU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.91, ALogP 4.55, HBA 8, HBD 1, PSA 118.07, QED 0.39
Compound (SMILES): C[C@@]1(C=O)[C@H](O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H](C3SCCS3)CC[C@H]12
InChIKey: WDXYEZRGHOUJHG-ZCLLZXATSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.73, ALogP 6.72, HBA 5, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1
InChIKey: VQTSPRQQGRVPDY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 575.67, ALogP 2.97, HBA 11, HBD 1, PSA 126.78, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(NC(C)C)c1
InChIKey: FLXIGSCPROLWAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.64, ALogP 5.63, HBA 5, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccc(Br)c3)n2)cc1
InChIKey: JQVAMZLIRTYPAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.23, ALogP 4.43, HBA 5, HBD 1, PSA 70.83, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MEGZWYPZWAEPFB-NWBCHNIBSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 780.99, ALogP 2.17, HBA 13, HBD 8, PSA 215.83, QED 0.11
Compound (SMILES): Cc1nnc2c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)nccn12
InChIKey: IZCRCGCVZZYCCP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.41, ALogP 3.2, HBA 7, HBD 2, PSA 93.44, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LKEAIHXFSIJDBX-SKXFTCKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.78, ALogP 2.69, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)cc(C)c(=O)n3C)ccc1-n1nc(C)cc1C
InChIKey: VIDAOAMOOIYVAB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.54, ALogP 3.46, HBA 7, HBD 1, PSA 95.22, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccco2)Oc2ccccc21
InChIKey: YHQBGGPEHALTKN-WQLSENKSSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 63960 nM (pChEMBL 4.190000057220459)
Descriptors: MW 212.2, ALogP 2.9, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): C(#Cc1ccccn1)c1cccc(C#Cc2ccccn2)c1
InChIKey: IPGDLMMCGKQFTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 280.33, ALogP 3.28, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: RQDLKRUGGQZJNC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.38, ALogP 1.93, HBA 7, HBD 3, PSA 109.82, QED 0.44
Compound (SMILES): COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCNCCCN)C3=O
InChIKey: ZLWLAMPQBDNTRX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 571.68, ALogP 2.94, HBA 8, HBD 3, PSA 134.07, QED 0.19
Compound (SMILES): COc1cc(C(=O)OC[C@H]2OC(OC(=O)c3cc(Br)c(O)c(OC)c3)[C@H](OC(=O)c3cc(Br)c(O)c(OC)c3)[C@@H]2OC(=O)c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
InChIKey: DJXDYVLADVEWGM-SZJWCCOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1066.25
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(F)nc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: PFCJCBIDBSZBGG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.42, ALogP 3.14, HBA 7, HBD 1, PSA 95.4, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2cccc(Cl)c2)cc(-c2cccc(Cl)c2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: OZHIFGOMORPPQM-ZCLHRBOTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 25111 nM (pChEMBL 4.599999904632568)
Descriptors: MW 694.64, ALogP 7.69, HBA 4, HBD 4, PSA 135.51, QED 0.09
Compound (SMILES): O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1)N1CCCCC1
InChIKey: TTXLNYPTDMLZFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 612.7, ALogP 7.34, HBA 5, HBD 2, PSA 91.22, QED 0.21
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3cn(C)cn3)c2)cc1
InChIKey: FINTYBJHSOPRRA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 264.33, ALogP 3.04, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC(F)(F)F)cc1
InChIKey: UCWGAZYZEIAXKR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.95, ALogP 6.84, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](N[C@@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: KMKTZMSHPRWKSW-XYHYBEPMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.55, ALogP 1.75, HBA 6, HBD 4, PSA 94.06, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4ccn(C)c24)C3=O)cc(C)c1Cl
InChIKey: QAGXRQPLERZDFS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: JSAHWQGZZIADQC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.29, ALogP 2.11, HBA 7, HBD 2, PSA 105.3, QED 0.6
Compound (SMILES): CC(Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
InChIKey: HMPJUJWJRZHLGY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpa LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 429.47, ALogP 5.36, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): Nc1nc2c(nc(Br)n2CC(COCCP(=O)([O-])[O-])OCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LHCLHBGWBZUOFN-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.17, ALogP -0.78, HBA 9, HBD 6, PSA 223.11, QED 0.12
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(C#N)=C(N)N2C1)c1ccccc1-c1nc2ccccc2nc13
InChIKey: VUIISSUPVZMMGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.49, ALogP 2.98, HBA 8, HBD 2, PSA 134, QED 0.43
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cc(F)ccc3o2)cc1)C(=O)NO
InChIKey: XWZHORHQFPAMLO-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.49, ALogP 2.17, HBA 6, HBD 4, PSA 137.74, QED 0.31
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: GTHARARCIGECKR-LJAQVGFWSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 479.58, ALogP 5.6, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): c1cc(NC2=NCC3(CN4CCC3CC4)O2)ncn1
InChIKey: GGGRBSQPJNGKRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CCCC(CCC)NC(=O)c1cc2ccccc2[nH]1
InChIKey: DJPVPEMWQNODRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 258.36, ALogP 3.87, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)cc1.[I-]
InChIKey: IPYCHHDRLHJRBK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.51, ALogP 3.74, HBA 3, HBD 0, PSA 19.59, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3C(F)(F)F)c2)s1
InChIKey: ANNJAFXEJJJKMT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.43, ALogP 6.03, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1-c1ncc(N[C@@H](CO)c2ccccc2)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: PMGQABAWBRKCMZ-NDEPHWFRSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3653.5 nM (pChEMBL 5.440000057220459)
Descriptors: MW 477.57, ALogP 5.7, HBA 5, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIKey: QXIOZIFTPMAING-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)O1
InChIKey: BCJHOOXOLNBHDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 17369 nM (pChEMBL 4.760000228881836)
Descriptors: MW 333.41, ALogP 1.95, HBA 5, HBD 1, PSA 75.87, QED 0.91
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(Cc4nc5cc(Cl)ccc5o4)C[C@H]3C2)c1
InChIKey: CFLWJLBNXRWOFE-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 462.94, ALogP 3.57, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: STSJLCHGAYUSER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 529.57, ALogP 5.05, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): Cc1cccc(/N=N/c2ccc(C3=NNC(=O)CO3)cc2)c1
InChIKey: IUBDAOXYLZUNKO-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.22, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3cc(N4CCNCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: GHWNTRWSUYAOCV-INIZCTEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) phosphorylation expressed in HEK293 cells by ELISA
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 515.67, ALogP 2.33, HBA 8, HBD 3, PSA 123.32, QED 0.46
Compound (SMILES): CC#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZWEJQPAQWAVDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.26, ALogP 0.85, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CCc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1
InChIKey: MEOHMFSQMVKOCD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 356.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.56, ALogP 4.78, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): CN(CCc1ccccc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: IHAYYZJTSWAPGW-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 18450 nM (pChEMBL 4.730000019073486)
Descriptors: MW 300.41, ALogP 1.53, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccccc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: BTIWEAYDLVNWBP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.55, ALogP 5.67, HBA 5, HBD 0, PSA 43.29, QED 0.43
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCC(C)(C)O
InChIKey: TZJBKIJLWHSIJX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 266.39, ALogP 2.28, HBA 5, HBD 3, PSA 84.06, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)N[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZEXNABOXYLWWLJ-WGEHOESMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in LPC hydrolysis measured every 30 secs for 90 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 663.73, ALogP 7.23, HBA 5, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: RYYSIWTYQJZYCT-GORDUTHDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 349.39, ALogP 2.56, HBA 5, HBD 3, PSA 101.52, QED 0.6
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4nc5cccnc5s4)C3)c(N)c2c1C
InChIKey: CDCFGVTZBFXAIW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 411.52, ALogP 2.51, HBA 9, HBD 2, PSA 109.92, QED 0.53
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2F
InChIKey: KBBXDMBHEZSWNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.48, ALogP 4.06, HBA 6, HBD 0, PSA 64.16, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(Oc3cccc(COc4ccccc4CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c3)cc2)cc1
InChIKey: IPXGODNJNPMBPZ-UMSFTDKQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 705.74, ALogP 7.43, HBA 9, HBD 3, PSA 163.84, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: HYXRTRZBBNXEJX-SNVBAGLBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.55, HBA 4, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCNC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: DABHKXUHVABBHL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 273.34, ALogP 2.1, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CN1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIKey: BDHYDEGCUXXVCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.57, ALogP 2.95, HBA 9, HBD 1, PSA 89.74, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: DLLRURWSLAEFFE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.8, ALogP 5.29, HBA 4, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](C(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: HMMNTFZFLXHAFY-QFIPXVFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.24, HBA 4, HBD 0, PSA 58.97, QED 0.52
Compound (SMILES): COc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: DXXLHEZKXIIHMT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(=O)C2CCCCC2)c1
InChIKey: GQBVAINCXLEUTG-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.49, ALogP 3.65, HBA 3, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): C[C@H](Nc1cc(N)nc(N)n1)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: GGVRHHQKUVZGLQ-QMMMGPOBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.83, ALogP 1.89, HBA 9, HBD 4, PSA 153.42, QED 0.41
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(C(=O)C2CC2)CC1
InChIKey: LFHBLYTZVTYRJT-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 506.67, ALogP 3.67, HBA 4, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: MWUZFFWTKOGEKF-WDYNHAJCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.66, ALogP 5.05, HBA 4, HBD 2, PSA 40.19, QED 0.42
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2(F)F
InChIKey: XURAMCXXLDOPJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.54, ALogP 3.41, HBA 7, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): O=C(O)CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: XKXZKHWYSVITSF-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP incubated for 1 hr followed by Cy5-labeled cGAMP addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 312.29, ALogP 0.92, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): Clc1cccc(-c2ncccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: LLVWDOAYMYUNNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.87, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.46