lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICOKTYNJWNRENY-CZVJXMOHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3657.14
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUSMQEOVWVXHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.41, ALogP 3.04, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): Nc1ccc2oc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2c1
InChIKey: WQKQRQOPCMJJSB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.83, ALogP 3.39, HBA 5, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2ccccc23)nc2c1CCCC2
InChIKey: SBYKJNMYJXVHLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.44, ALogP 2.61, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])C([2H])(Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C([2H])([2H])[2H]
InChIKey: VERWOWGGCGHDQE-WFBMWZOZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 63.42 nM (pChEMBL 7.199999809265137)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCCCCCCN2CCCC2)cc1O
InChIKey: RDXMXMFYYIGFGR-NTCAYCPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OJELGLQJHTUEFC-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.52, ALogP -0.46, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cncnc23)c(F)c1
InChIKey: YUVVZEHBMXMOCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 464.76, ALogP 4.69, HBA 6, HBD 1, PSA 97.97, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(F)cc(O)c3C)s2)cc(C)c1O
InChIKey: XBQIFUGTDIWDFC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.42, ALogP 5.12, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc(OCc2ccccc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DNZFXDNAOUIABD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.45, ALogP 5.82, HBA 8, HBD 0, PSA 71.02, QED 0.31
Compound (SMILES): CCCNP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: XBRYFYVWFPOYAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.37, ALogP 2.23, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CC(=O)O
InChIKey: LLRZUZCSJJVZPG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.5, ALogP 4.85, HBA 4, HBD 2, PSA 92.42, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)CC2)C1
InChIKey: IPFOCHMOYUMURK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12C mutant in human H358 cells assessed as reduction in ERK phosphorylation at T202/Y204 residue incubated for 24 hrs by immunoblot analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.95, ALogP 2.05, HBA 5, HBD 2, PSA 76.12, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIKey: MLNYLAOHNCLUQX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.56, ALogP 5.27, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: ZABCKUYFELILSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.41, ALogP 5.19, HBA 5, HBD 1, PSA 78.1, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIKey: HXJFYDSKJKWFNO-VOTSOKGWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21 insect cells using FAM-labelled substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.5, ALogP 2.37, HBA 9, HBD 3, PSA 117.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUZDUMGZMCJBMI-JYFAEEROSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 807.98, ALogP 2.19, HBA 9, HBD 7, PSA 218.92, QED 0.11
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1F
InChIKey: RAFCARAEYQPGRJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.36, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3CC(=O)N(c4ccc(Oc5ccccc5)cc4)CC3=O)n(C)c2c1
InChIKey: PYNSRWPXURAEMH-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 607.76, ALogP 5.88, HBA 6, HBD 0, PSA 87.98, QED 0.25
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)CC1
InChIKey: OZCCDFXOCARGSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 21098 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.68, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: DSIMOSUKRNEDEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 496.66, ALogP 5.15, HBA 5, HBD 1, PSA 63.03, QED 0.36
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: JUIJVVAAYOHJLW-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.59, ALogP 3.32, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2CCc1ccccc1
InChIKey: QYWCWTDAWUBHFE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2 (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.47, ALogP 1.94, HBA 8, HBD 1, PSA 90.53, QED 0.61
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)C4)n2)cn1
InChIKey: ILSJLXUKMFFJNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 430.9, ALogP 4.43, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): Fc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1
InChIKey: QIHGFSRFUIRMKU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.95, ALogP 4.73, HBA 5, HBD 0, PSA 37.19, QED 0.56
Compound (SMILES): C[C@@H](N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: SBPQHDLJGZBWTL-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.32, ALogP 3.47, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIKey: KJFYKBCYSRGUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 5.36, HBA 2, HBD 0, PSA 37.38, QED 0.34
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: FEUCSULPDIVIMX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.84, ALogP 5.52, HBA 3, HBD 1, PSA 59.3, QED 0.47
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1
InChIKey: KOUOSAPHOUALKH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using ETDK(Ca)AMC as substrate assessed as reduction in decanoylase activity after 2 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 381.53, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): Cc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: HIDXSOQYNFDZGM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 483.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 465.52, ALogP 3.09, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): Cc1csc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)n1
InChIKey: GXACJNQNAPRWQU-DJLDLDEBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.54, ALogP 0.19, HBA 13, HBD 3, PSA 181.36, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c2ccc(OCCCc3ccccc3)cc21
InChIKey: BDQVJWNGVMLMEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 59630 nM (pChEMBL 4.21999979019165)
Descriptors: MW 282.34, ALogP 2.88, HBA 3, HBD 1, PSA 47.02, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(c1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: UFJLBLXSGFZNIM-GOSISDBHSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.62, ALogP 4.15, HBA 6, HBD 2, PSA 85.35, QED 0.65
Compound (SMILES): CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-CZEMMQRTSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human C-terminal HA-tagged DAGLalpha expressed in HEK293F cell membrane fractions using DiFMU-octanoate as substrate by fluorogenic surrogate substrate assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): c1nc(N2CCC(N3CCOCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: HTSCOQMUKUKSTP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 1.06, HBA 8, HBD 0, PSA 58.89, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
InChIKey: OIXHMSMLJCOUJT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human AuroraA using [H-LRRASLG] as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.64, ALogP 3.82, HBA 8, HBD 1, PSA 101.98, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: AOQJQNRUSUKQGK-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 576.44, ALogP 5.25, HBA 6, HBD 2, PSA 113.52, QED 0.31
Compound (SMILES): O=c1cc([C@H]2CC[C@H](S)CC2)oc2c1ccc1ccccc12
InChIKey: HOFSLXFSYHAENV-HDJSIYSDSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.42, ALogP 4.9, HBA 3, HBD 1, PSA 30.21, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: XUCMEJHZEBONIQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 0, PSA 61.14, QED 0.38
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCCC2)cc1
InChIKey: XCADKDXIJCDSJD-XSFVSMFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.47, ALogP 2.77, HBA 5, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: FRAFAKWXNNKJCF-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 285.3, ALogP 1.94, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IPZUHNOYKQXXBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIKey: ZXPHIYQTYJUUQW-FIBWVYCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 564.69, ALogP 4.03, HBA 7, HBD 2, PSA 115.37, QED 0.3
Compound (SMILES): c1cc(-c2noc(C3CC3)n2)ccc1C1=NCCN1
InChIKey: MIVTVPJEPMUPEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 254.29, ALogP 1.96, HBA 5, HBD 1, PSA 63.31, QED 0.91
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FYXUGQDHTWRPDY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.46, ALogP 2.34, HBA 8, HBD 3, PSA 123.06, QED 0.53
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: FCXDIOZGRFFWBW-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.4, ALogP 2.24, HBA 7, HBD 2, PSA 118.36, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)CCC
InChIKey: DYLKNMRHGPNHNA-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of IKs (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 382.6, ALogP 5.5, HBA 4, HBD 0, PSA 32.26, QED 0.46
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: AIFZEYXRSJHTOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.49, ALogP 4.88, HBA 4, HBD 2, PSA 50.85, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c3ccccc23)cc1
InChIKey: GOFLIUMEPLMLKX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells incubated for 30 mins by fluorescence polarization assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1145.22
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: IDPCPGDJSRFVGM-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.7, ALogP 3.09, HBA 11, HBD 3, PSA 173.85, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: MVAHAFBUWMGNRT-KLEUZMGVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1712.04
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4nsc5ccccc45)CC3)c2c1
InChIKey: JEVQGJKCQNMIHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 394.52, ALogP 4.67, HBA 4, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N
InChIKey: FVDASCLSJSGZPE-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.53, ALogP 2.54, HBA 8, HBD 1, PSA 107.27, QED 0.62
Compound (SMILES): C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLXBRGHIMATFKV-FDCDMPHRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-DMMRXEJWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: VHMIRYAXVGPXMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG-tagged HDAC1 expressed in sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 843.36, ALogP 6.74, HBA 12, HBD 5, PSA 212.13, QED 0.05
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2occc12
InChIKey: YIYKCUUWYXAJOM-HBJKKLOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2C)c1
InChIKey: TUROENOKNBFMBG-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.63, ALogP 4.69, HBA 5, HBD 3, PSA 119.11, QED 0.39
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IDFUICSHNDRSCT-URURHIFTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 2354.7
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: GJDQHLDSDYMTEK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 119.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.57, ALogP 2.75, HBA 10, HBD 0, PSA 96.41, QED 0.23
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OCc4ccccn4)c3[nH]c2=O)ccc1C#N
InChIKey: ARZTYPQTGCGOHE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.89, ALogP 4.65, HBA 6, HBD 2, PSA 100.03, QED 0.43
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2n1
InChIKey: NZDLXEGMGVMQKW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 4809 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.27, ALogP 3.11, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc2ccccc2c1
InChIKey: NOVNGEGJMQBCME-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 5426 nM (pChEMBL 5.269999980926514)
Descriptors: MW 471.46, ALogP 5.88, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc2ccccc2c1O
InChIKey: HEWVJDMTPGTVHP-ZRDIBKRKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 364.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 290.32, ALogP 4.15, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): C#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: INLDMUFKKIRZDH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 141.22 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.56, ALogP 3.77, HBA 11, HBD 0, PSA 103.04, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC
InChIKey: VDAIMBDEXHXGBW-MNDPQUGUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.54, ALogP 1.99, HBA 8, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
InChIKey: YRDCNEMHYLERHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.7, ALogP 3.84, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: PJGLLJHUBRGNEG-KDDSMZEWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in patient-derived HCV genotype 2a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.6645 nM (pChEMBL 9.180000305175781)
Descriptors: MW 849, ALogP 6.52, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: QQXWNIAQCDPFCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagged JAK2 JH1 domain (840 to 1132 residues) expressed in baculovirus infected sf9 insect cells measured for1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 447.43, ALogP 0.79, HBA 10, HBD 5, PSA 204.55, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: UXTXSJBQPGSGMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): N#CN1CC[C@H](CC(=O)Nc2cc(-c3ccc(Cl)cc3)no2)C1
InChIKey: HNMUEYDSOZNGRA-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCCC1
InChIKey: LXIXLAOMFBGFKV-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells at +60 mV holding potential by whole-cell patch clamp electrophysiology method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.51, ALogP 6.36, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): Cc1ccc(N2C[C@@]3(C)NCC[C@H]3c3cc(C)ccc32)cc1
InChIKey: QXRFTZSLKJIIFB-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.43, ALogP 4.29, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIKey: UWWNACHRAHSQSE-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.3, ALogP 2.48, HBA 6, HBD 1, PSA 91.39, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AZBNKKQVHDCMKS-NZYWHTRASA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 2501.97
Compound (SMILES): c1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIKey: BWRROXOGMZVQDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 264.33, ALogP 3.7, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: JNTZCBIITZNVPZ-PEKKUUPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 487.73, ALogP 6.76, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C(F)(F)F
InChIKey: NWQXFERAWWYCKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.45, ALogP 4.24, HBA 7, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12
InChIKey: NTDHYMSVCBGQJF-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) transfected in HEK293 cells assessed as reduction in A23187-induced cAMP accumulation preincubated for 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.95, ALogP 4.27, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIKey: ODOKPTUWMSGFKA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.57, ALogP 4.05, HBA 6, HBD 2, PSA 104.97, QED 0.28
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4cc(Br)c[nH]4)o3)c12
InChIKey: DIUDONROVOIHIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of ERK8 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): c1cc(C2=NCCN2)cc(-c2noc(-c3cccs3)n2)c1
InChIKey: STWBGRSXIAHZNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.36, ALogP 2.81, HBA 6, HBD 1, PSA 63.31, QED 0.81
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: VYUXTFBVDSGWAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): CCc1nc(Nc2ccc(CCCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: KNVNEIXIAYZSMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 368.87, ALogP 4.42, HBA 5, HBD 2, PSA 70.93, QED 0.65
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)n2c1
InChIKey: SLNLHYXQLPBJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.37, ALogP 1.66, HBA 8, HBD 1, PSA 113.89, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1CC(=O)O
InChIKey: FLQDGVQEVOWTIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.27, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
InChIKey: NRASQWAHCMHZAP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 446.89, ALogP 4.65, HBA 6, HBD 2, PSA 100.03, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
InChIKey: POMHFYCFTZTHOG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.3, ALogP 3.41, HBA 4, HBD 3, PSA 82.45, QED 0.63