lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: KMSWFCDULRWVFA-LVDYYVJYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 825.92, ALogP -0.25, HBA 12, HBD 10, PSA 320.17, QED 0.05
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: LNFWSNQWRMMEBJ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.87, ALogP 3.23, HBA 8, HBD 1, PSA 107.9, QED 0.46
Compound (SMILES): CC1=C(C(=O)OC(C)C(F)(F)F)C(c2ccsc2)NC(=O)N1
InChIKey: IJSPEVPRLIZNIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.32, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCC(=O)c1ccc(OCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: IYLOXUHUDAESGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.45, ALogP 2.66, HBA 6, HBD 0, PSA 58.56, QED 0.54
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: BSJSHEXWIGDLOO-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 408.41, ALogP 0.91, HBA 10, HBD 1, PSA 115.41, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc2c1ccn2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: DCCSSAQVXNACHJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 922.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 413.48, ALogP 4.06, HBA 6, HBD 2, PSA 81.07, QED 0.52
Compound (SMILES): CC1OC2(CCN(CCc3ccncc3)CC2)CN(c2ccccc2)C1=O
InChIKey: PIOCDECZIQSCFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
InChIKey: POTNHTDKTOIKCT-PAMMARIWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 751.84, ALogP 4.34, HBA 10, HBD 3, PSA 196.32, QED 0.1
Compound (SMILES): Cl.NCc1cc(N2CCC(C(=O)Nc3ccccc3)CC2)ncn1
InChIKey: UNRPPXHXMCANLZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.39, ALogP 1.79, HBA 5, HBD 2, PSA 84.14, QED 0.9
Compound (SMILES): Oc1nc(-c2ccccn2)nc(O)c1Cc1ccccc1F
InChIKey: CFUQBULYPHGMBY-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.29, ALogP 2.68, HBA 5, HBD 2, PSA 79.13, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ULDZUAOIFBJIQJ-MDDASFOESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2666.09
Compound (SMILES): COCCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: ACSJDJRSMKAIAD-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 356.4, ALogP 3.67, HBA 6, HBD 1, PSA 69.16, QED 0.65
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc(Cl)nc1Cl
InChIKey: CVLVTDNITJDYMD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 638.19, ALogP 6.2, HBA 7, HBD 1, PSA 89.77, QED 0.19
Compound (SMILES): O=C(c1ccc(-c2nc3cc(F)ccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: TVRKBCOOEBCGTB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.42, ALogP 2.44, HBA 5, HBD 1, PSA 86.88, QED 0.72
Compound (SMILES): COc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)cc2c1
InChIKey: SFRHTPHXWLHRCV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.33, ALogP 0.69, HBA 8, HBD 5, PSA 179.16, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(OCC)c(O)c1
InChIKey: XGWKSUJCAZYMJD-HVFDGHHLSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 797.77, ALogP 1.91, HBA 20, HBD 1, PSA 245.02, QED 0.19
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N/c4ccc(C)cc4)c3F)cc12
InChIKey: KWEMUJJSWHDREE-CYYJNZCTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using preheated compound at 60 degC for 30 mins by Western blot analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.4, ALogP 5.22, HBA 6, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZNOSXWUNNNGQFM-CCEZHUSRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): COc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1-c1ccnn1C
InChIKey: HUYIBNKTKQMJBQ-HNNXBMFYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 379.46, ALogP 2.21, HBA 6, HBD 0, PSA 74.39, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(NC(=O)c3ccc(-c4ccccc4Cl)s3)c2)cc1
InChIKey: WLIMAFKCQRDWMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 583.16, ALogP 8.67, HBA 5, HBD 2, PSA 76.02, QED 0.21
Compound (SMILES): C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: AQCJTYNEJQLKGL-VTQPPPMWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 727, ALogP 7.44, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): Cn1cccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: FSMJDIMCCFEAIW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 517.55, ALogP 3.37, HBA 7, HBD 1, PSA 97.71, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: VPZWSJYUSJFFRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 456.96, ALogP 4.3, HBA 6, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): NC[C@H](CCCCNC(=O)c1c(O)cccc1F)NC(=O)c1cccc(O)c1O
InChIKey: DHSVNLNBGFGCEW-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 1.6, HBA 6, HBD 6, PSA 144.91, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FJHATSSGMAVDTB-NYHAYKLBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2904.64
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: NUFZGPLHDHWWIG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.61, ALogP 2.21, HBA 6, HBD 0, PSA 61.64, QED 0.28
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: CTYPCOQUEPPWHH-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)SC1=S
InChIKey: SDBKLCSBUDBMGQ-NUJZUDFISA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant GST-tagged LAR (catalytic domain 1275 to 1613 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 28520 nM (pChEMBL 4.539999961853027)
Descriptors: MW 582.68, ALogP 6.94, HBA 5, HBD 2, PSA 82.63, QED 0.15
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: KFAVGFIHSXCQTQ-RWIWQKOJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2575.95
Compound (SMILES): Cc1cc(C(=O)NC(Cc2ccccc2)Cc2ccccc2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: VKIYATBUZYSDKJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 593.09, ALogP 7.11, HBA 4, HBD 2, PSA 75.27, QED 0.22
Compound (SMILES): CN(C(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1)c1ccccc1
InChIKey: ZGKMFCGVNQZYID-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 391.5, ALogP 3.63, HBA 5, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: QXQZQWSMMCDAIM-PRZLMCICSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1617.86
Compound (SMILES): Cc1cc(OCC2CCCO2)cc(C(=O)Nc2ccccn2)n1
InChIKey: AARTVDWYGBVPGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.36, ALogP 2.6, HBA 5, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccccc3)sc21
InChIKey: CQHAROORCYWRRH-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human His6-tagged PRL-3 expressed in Escherichia coli using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 256.29, ALogP 2.05, HBA 4, HBD 2, PSA 70.02, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1O
InChIKey: MDXFESLYXHRFDS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.21, ALogP 2.96, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(Cl)c23)CC1
InChIKey: KZPWNDTVRVZKTA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.01, ALogP 4.98, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): COC1=CN(c2ccc(-n3cccn3)cc2F)N=C(c2ccnn2-c2ccccc2)C1O
InChIKey: BDQGYAZWECUVIL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.44, ALogP 3.27, HBA 8, HBD 1, PSA 80.7, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JTSPLFUILVXHSJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 52.85 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506, ALogP 5.08, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): Cl.Cl.O=C(CN1CCCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ORTPSQJDHIOWTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 357.5, ALogP 3.12, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC3CCCCC3C2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: FMPIHZTZRXALLG-ZWUCUWDTSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(O[C@H]3CCOC3)c(=O)c2=O)cc1
InChIKey: ZOLWLYIOGNNQCN-ZKMPZPQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 572.68, ALogP 2.19, HBA 9, HBD 2, PSA 131.47, QED 0.28
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: TR-FRET
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3ccc4c(c3)OCO4)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: MHWCGJDMYQQZJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 507.49, ALogP 3.88, HBA 8, HBD 1, PSA 96.89, QED 0.56
Compound (SMILES): O=C(CCNC(=O)c1ccc(CO)cc1)N[C@@H](Cc1cnnn1CCCCCCCCc1ccccc1)C(=O)NCc1cnnn1CCP(=O)(O)O
InChIKey: CXBGPTRHNUQBFI-YTTGMZPUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 PBD (unknown origin) using GPMQSpTPLNG-OH as fluorescent probe incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 737.8, ALogP 2.29, HBA 11, HBD 6, PSA 226.48, QED 0.05
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1
InChIKey: WMTFSFGBNBUALY-NSHDSACASA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.46, ALogP 1.26, HBA 7, HBD 6, PSA 191.26, QED 0.26
Compound (SMILES): CC(C)CN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: CDISMPCRDDJEHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.44, ALogP 2.34, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c(C(=O)/C=C/c3ccc(F)cc3)s2)cc1
InChIKey: DKXFFFSVJFRAKL-LFYBBSHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as conversion of arachidonic acid to 5-HPETE using arachidonic acid as substrate in presence of ATP by UV-vis spectrophotometry analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 396.44, ALogP 4.75, HBA 5, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)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](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](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YBWAFNJXVQZGHH-KVBINQSASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 25693 nM (pChEMBL 4.590000152587891)
Descriptors: MW 2801.31
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C(N)=O)CCCC1
InChIKey: OBMZMSLWNNWEJA-DJMNZVESSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 955.13, ALogP 1.56, HBA 9, HBD 10, PSA 281.77, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(=O)O
InChIKey: LTOPYZFRLCROFQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.57, ALogP 5.39, HBA 6, HBD 2, PSA 104.14, QED 0.46
Compound (SMILES): CC(=O)N1CC2(C1)CC(O)(c1cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c1)C2
InChIKey: SSOXMTMBJVDCDM-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.55, ALogP 5.27, HBA 5, HBD 2, PSA 78.35, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCC1CCCCC1
InChIKey: JOJXISZXXSEZBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DGQBLXIZLVFBCI-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.23, ALogP 1.54, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChIKey: QXURFIGBRGWPQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVS8
Assay: Activation of ERK5 in MEF cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.54, ALogP 3.28, HBA 8, HBD 1, PSA 100.71, QED 0.53
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIKey: NIPXJLUDQRAINK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.67, ALogP 4.29, HBA 5, HBD 2, PSA 61.33, QED 0.54
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AGNHZMNFUUHEAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of MOR (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.97, ALogP 6.05, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4o3)c3c(N)ncnc32)C1
InChIKey: OAKYQSJFJCQJAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.44, ALogP 3.31, HBA 7, HBD 1, PSA 99.41, QED 0.52
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: WKNXCGCJMLOINR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.58, ALogP 4.75, HBA 7, HBD 1, PSA 82.09, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])c(O)c1ccccc12
InChIKey: GWDKYNCDSWGPBJ-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 284.23, ALogP 3.52, HBA 5, HBD 1, PSA 106.51, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1
InChIKey: IQNLJJLZIVCGFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.4, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.56
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cc(C)ccc1F
InChIKey: DQGZKZJVVPCTIM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 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 447.47, ALogP 3.67, HBA 7, HBD 2, PSA 104.29, QED 0.48
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccc(F)cc2)c1
InChIKey: VTXTYDRUQLXWBL-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 0.4 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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.41, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIKey: JHGAJEAEEAFAJH-OXJNMPFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.34, ALogP 4, HBA 4, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3[nH]c2=O)ccc1C#N
InChIKey: VSNNNQAXGFVANM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 426.9, ALogP 3.61, HBA 6, HBD 2, PSA 90.38, QED 0.57
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nn(C)nc2c1
InChIKey: QPJJJUZLTBUWGV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 296.33, ALogP 2.29, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(C)ccc1Oc1ccc(C(=N)N)cc1
InChIKey: CMZUCZDGFCLQSH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.47, ALogP 3.61, HBA 4, HBD 3, PSA 105.27, QED 0.49
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIKey: IENROPXMFGQSCO-IDVLALEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 384.48, ALogP 3.16, HBA 5, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1
InChIKey: IISHUPMQKNOPQH-FQLXRVMXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 714.75, ALogP 4.96, HBA 8, HBD 5, PSA 196.74, QED 0.04
Compound (SMILES): COc1ccc(N(Cc2ccc(C#N)cc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: UKQKMANJPPZVEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.66, ALogP 4.01, HBA 7, HBD 2, PSA 93.1, QED 0.29
Compound (SMILES): O=C(NCc1ccccn1)C1CCN(Cc2ccccc2)CC1
InChIKey: CYHBNNGWDYHXOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.61, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1cc(-c2cccc(Cl)c2Cl)c2nc(N)[nH]c2c1
InChIKey: LRDDJCPIZSZLSK-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.17, ALogP 4.13, HBA 3, HBD 2, PSA 63.93, QED 0.75
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCOCC5)cc4)n[nH]c3n2)c1Cl
InChIKey: WLVKMBHRLFROHY-UHFFFAOYSA-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 incubated for 60 mins by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 528.4, ALogP 5.04, HBA 7, HBD 2, PSA 101.6, QED 0.36
Compound (SMILES): O=c1cc(OCC2CCc3ccccc3O2)ccn1-c1ccc(F)cc1
InChIKey: AMESUOZRLCTHSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.38, ALogP 3.75, HBA 4, HBD 0, PSA 40.46, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(C(=O)NO)cc1
InChIKey: RELYHZDVEOKUFH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorescent-labelled Arg-His-Lys-Lys(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 208.26, ALogP 1.65, HBA 3, HBD 2, PSA 52.57, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DRJIZAYWINYIFZ-BYBMMUATSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1575.84
Compound (SMILES): CC1=CC(O/C=C2\C[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)OC1=O
InChIKey: VNHMSMQGJUTEBG-KVSDOBIUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.81, ALogP 8.72, HBA 4, HBD 0, PSA 52.6, QED 0.15
Compound (SMILES): C[C@@](O)(C#Cc1ccc(F)c(-c2c[nH]c3cnc(N)nc23)c1)c1nccs1
InChIKey: NFAPIBSJICIXGB-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 379.42, ALogP 3.06, HBA 6, HBD 3, PSA 100.71, QED 0.46
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: KKSDGBPWVCMNGH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.36, ALogP 7.72, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C)cc1
InChIKey: QKLBYWJMKXBNLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 558.2 nM (pChEMBL 6.25)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): O=Cc1cc(Br)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ADVDKVGMHHQFGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.31, ALogP 4.01, HBA 8, HBD 0, PSA 96.45, QED 0.2
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: JNZTWAOEOYBNNP-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 492.58, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): COc1ccc([C@@H](C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)N(C)C)cc1
InChIKey: DRCQRKLVRDOECS-QAPCUYQASA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.56, ALogP 2.27, HBA 10, HBD 2, PSA 108.4, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(CCO)CC4)cc3)ncc2F)c1
InChIKey: XIMGRCIETSSYHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 597.74, ALogP 4.23, HBA 10, HBD 4, PSA 114.88, QED 0.14
Compound (SMILES): Cc1noc(C(C)(C)NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)n1
InChIKey: PFDFRLNPTIIBMZ-ILVYDWRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 508.58, ALogP 2.12, HBA 9, HBD 4, PSA 141.18, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: OTANBUYVYSZGBE-QVIHXGFCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.46, ALogP 6.98, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)c(F)ccc3[nH]2)n1
InChIKey: NMVCGKNFKFBKLO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1
InChIKey: HQHBNXAESHKMIQ-WUTGNFJJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 702.89, ALogP 4.22, HBA 8, HBD 2, PSA 134.35, QED 0.17
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2cnccc12
InChIKey: XRSGBIHEPAYDKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of full length human KDM2B using biotinylated H2N-RKSAPATGGV(KMe2)KPHRYRPGTV-NTPEGBiot as substrate after 2 hrs using 0.3 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccccc2)c1
InChIKey: DSMPSZKEDOMDHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: LCOLHVODWMNQTK-ISLYRVAYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.71, ALogP 6.56, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): O=C(c1cc2c(-c3ccc(F)cc3)cccc2s1)N1CCOCC1
InChIKey: JJHSPFJYDJOPFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse RGC-5 cells incubated for 30 mins in presence of [gamma32-ATP] by SDS-PAGE based radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.41, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2cccc3[nH]ccc23)cc1
InChIKey: LEIDDBILLXURAU-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 4.72, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCC(=O)N1CC[C@@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-CYBMUJFWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73