lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SQPIVIWCYMGZSL-RLZXCFSHSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1745
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N)C4)nc3n2)cc1Cl.Cl.Cl
InChIKey: MPYHXRFCIRYQOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 373.84, ALogP 2.6, HBA 7, HBD 1, PSA 77.91, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(C#N)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: LWBLFKWXBXEZMX-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 567.52, ALogP 5.31, HBA 6, HBD 2, PSA 83.87, QED 0.26
Compound (SMILES): CCOC(=O)N1CCC2(CC(N3C[C@@H]4[C@H](C3)[C@@H]4c3nccn3-c3ccccc3)C2)C1
InChIKey: BHYVFGZLOZEIHN-FFXUDUMNSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.53, ALogP 3.53, HBA 5, HBD 0, PSA 50.6, QED 0.78
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1Cl
InChIKey: PEDAPNUPWSLIKU-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.79, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(F)cc2)C(C)C)cc1
InChIKey: CLJLSFDYPFJDDD-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.47, ALogP 4.03, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1
InChIKey: HZAMTTBQJJDDOR-GFCCVEGCSA-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 327.34, ALogP 1.37, HBA 7, HBD 0, PSA 95.49, QED 0.78
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCCC6)ncn5)CC4)cc3n2)cc1Cl
InChIKey: JKLWMRFZRPMDHQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 520.04, ALogP 4.39, HBA 9, HBD 0, PSA 71.26, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: DQOGQIXFWPGESA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IIDGVCJTMDUJRC-MDCYEDDYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 768, ALogP 1.23, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccc(Cl)cc21
InChIKey: JINDPWUZZRFABQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)on5)cc4)c12)CCC3
InChIKey: XQWVUPIFUFPTGE-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 442.4, ALogP 3.68, HBA 7, HBD 2, PSA 111.86, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1
InChIKey: IYLUYZABHQYWNY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 444.49, ALogP 3, HBA 6, HBD 3, PSA 115.57, QED 0.52
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C)nc34)CC2)CC1
InChIKey: KVHXCCYKIHKMLM-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 384.48, ALogP 2.44, HBA 7, HBD 1, PSA 83.48, QED 0.87
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4c[nH]nc4C)ccc3s1)CCNC2
InChIKey: IWCGZTZMXQGGLY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 496.66, ALogP 3.93, HBA 8, HBD 4, PSA 103.96, QED 0.26
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]ccc34)c(F)c1)c(C)n2C
InChIKey: ZQXDLTFRUGONLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.49, ALogP 4.86, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1O)[C@H](C(=O)c1ccc(O)cc1O)[C@@H](c1ccc(O)cc1)O2
InChIKey: ZMMXGUFICYYIJW-ATUYPPSYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 by fluorescence method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.5, ALogP 5.21, HBA 8, HBD 5, PSA 144.52, QED 0.18
Compound (SMILES): CCNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: LBZJOJFBCAVMHU-JPYLPOILSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 350.42, ALogP -4.46, HBA 10, HBD 8, PSA 189.47, QED 0.24
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCC(c4ccc(Cl)cc4)C3)CC2)n1
InChIKey: LGBZJJUMJJPTBP-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.87, ALogP 2.5, HBA 5, HBD 2, PSA 74.07, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: PVLUDVQVWWGGKJ-MNJXXUMNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 579.77, ALogP 3.51, HBA 10, HBD 4, PSA 152.92, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccccn1
InChIKey: LMWIIHMQUPSLHT-PMERELPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 502.62, ALogP 4.99, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ccccc12
InChIKey: UGZXXALFNWCUHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): CC(C)(C)Nc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: GZQAEDOONRDHAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.36, ALogP 0.91, HBA 6, HBD 4, PSA 116.22, QED 0.62
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4ccccc4Cl)cn23)ccc1O
InChIKey: TUQAJXWLVCIZOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 351.79, ALogP 4.43, HBA 5, HBD 1, PSA 59.65, QED 0.59
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCOC)cc21
InChIKey: ODPBHSUHWRGPSG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.49, ALogP 4.37, HBA 5, HBD 1, PSA 56.51, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: OUNZLBTXEMRQQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): Cn1cc2c(nc(NCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: DBFDINVOVVQZIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 426.48, ALogP 2.99, HBA 10, HBD 2, PSA 124.4, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: GGYYSTJFHOEGEK-JNGVYSEMSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 742.19, ALogP 4.27, HBA 7, HBD 7, PSA 216.02, QED 0.08
Compound (SMILES): Cc1c(C(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZCPXNUGMHKPLGC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.38, ALogP 1.44, HBA 7, HBD 2, PSA 108.52, QED 0.65
Compound (SMILES): COc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: KNWGXUWHIZRAMG-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.55, ALogP 5.33, HBA 7, HBD 1, PSA 92.41, QED 0.35
Compound (SMILES): CC(C)[C@@H](O)[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: XOHUNAFRBUTASI-UONOGXRCSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.4, ALogP 2.88, HBA 3, HBD 3, PSA 74.93, QED 0.81
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NOTZURHXMDETAL-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 620.5, ALogP 5.53, HBA 6, HBD 5, PSA 148.32, QED 0.15
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nn1
InChIKey: KGCNLJJZJQKFDJ-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 485.43, ALogP 3.03, HBA 9, HBD 2, PSA 130.07, QED 0.44
Compound (SMILES): COc1cc(/C(N)=C(\C#N)c2cnccn2)cc([N+](=O)[O-])c1O
InChIKey: FLEKQFGJYYVTHD-LCYFTJDESA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 313.27, ALogP 1.45, HBA 8, HBD 2, PSA 148.19, QED 0.49
Compound (SMILES): Cl.Nc1cccc(Cl)c1C(=O)NCC1(N2CCN(S(=O)(=O)c3ccccc3)CC2)CCCCC1
InChIKey: USDSOCZAPOHGRS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2294 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.06, ALogP 3.36, HBA 5, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: UEPXBTCUIIGYCY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF in human Calu6 cells assessed as reduction MEK phosphorylation measured after 1 hr by sandwich ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.49, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.51
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(OC)cc1
InChIKey: RIOKNCDKCNZTHY-ZHZWZMEUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.48, ALogP 3.03, HBA 4, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): Cc1ccn(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n1
InChIKey: DJTGESLMVJPTNY-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.92, ALogP 3.18, HBA 9, HBD 2, PSA 102.79, QED 0.48
Compound (SMILES): COC1(C2CC2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: SJELVEAOVLCHKL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 1.55, HBA 7, HBD 1, PSA 97.52, QED 0.72
Compound (SMILES): Cc1ccc(SCC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: LXSWHHDDJZUZPN-NSHDSACASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR transfected with lasB-GFP by luminescence method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.33, ALogP 1.52, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2OC)o1
InChIKey: SDZJEFRAJDSNQW-OAHLLOKOSA-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 (23 to 721 amino acids) expressed in CHO-E1 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 475.5, ALogP 2.5, HBA 7, HBD 4, PSA 158.41, QED 0.11
Compound (SMILES): COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C)c1
InChIKey: SILCBNWSDQDKBJ-HNNXBMFYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by MTase-Glo assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 363.42, ALogP 3.91, HBA 6, HBD 0, PSA 69.3, QED 0.64
Compound (SMILES): Nc1nc2c(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: RYXDPLCKAXGBRO-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.37, ALogP 5.44, HBA 6, HBD 3, PSA 99.68, QED 0.33
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1OC1CCNC1
InChIKey: LDPNLACSMWNHPJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.33, ALogP 1.59, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccccc5)CC4)cc3n2)cc1Cl
InChIKey: URILUYMNPMYUER-MEMLXQNLSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 491.04, ALogP 6.18, HBA 6, HBD 2, PSA 59.82, QED 0.31
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCF)CC4)cc3n2)cc1Cl
InChIKey: PLZAGTRORBQYBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.9, ALogP 3.76, HBA 6, HBD 0, PSA 42.24, QED 0.61
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: GMZNLVJBFAAQFP-FCRYVSRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 718.59, ALogP 0.67, HBA 6, HBD 5, PSA 193.79, QED 0.19
Compound (SMILES): N#CN1CC[C@@H](N2c3ccccc3N(Cc3cccnc3)S2(=O)=O)C1
InChIKey: PPSUAQRAPVODLY-OAHLLOKOSA-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 to 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 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 355.42, ALogP 1.71, HBA 5, HBD 0, PSA 80.54, QED 0.78
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GWZNJBBWDDNMOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 617.84, ALogP 8.22, HBA 6, HBD 1, PSA 72.28, QED 0.13
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: SVIMHPLJLPQHHH-SORRNWNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 849, ALogP 7.01, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: QSCXVDUYLNRJOH-FPNNDXFKSA-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 796.78, ALogP 3.09, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCC(=O)NCc2ccc(Cl)cc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: ZYLSOIIHIQAMBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 509.01, ALogP 3.87, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCOC(CO)CO)cc1
InChIKey: UQXKYBUTESZZMB-LHHJGKSTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 299.35, ALogP -0.44, HBA 6, HBD 4, PSA 109.33, QED 0.22
Compound (SMILES): COc1ccc(-c2c(C#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: QEDUQHUCBLINEC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.46, ALogP 4.9, HBA 5, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCOCC4)CCCC5)n3)cc2F)cn1
InChIKey: VUWDVSNLARTKKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.6, ALogP 5.61, HBA 8, HBD 1, PSA 69.79, QED 0.4
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc(Cl)c2c1ccn2S(=O)(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: NXHWTBJCXGLCSJ-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 557.16, ALogP 6.8, HBA 6, HBD 0, PSA 68.61, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCN1C(=O)CCC1=O)C(N)=O)C(C)(C)C)C(C)C
InChIKey: DDRXUKBAXOLTAF-BTOWFQAISA-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 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 2972.44
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCOCC4)cc23)c1
InChIKey: GSOKCYCXTZZVFI-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.49, ALogP 5.31, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(C(F)(F)F)n1
InChIKey: XBAKOSLCHFYXQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.45, ALogP 5.17, HBA 6, HBD 0, PSA 64.03, QED 0.39
Compound (SMILES): CCCOc1cc(NC(=O)C2CCCN(C#N)C2)ccc1-c1ccn[nH]1
InChIKey: UMJZVKHSSKVFKA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.43, ALogP 3, HBA 5, HBD 2, PSA 94.04, QED 0.78
Compound (SMILES): COc1ccc(-c2c(CO)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: RATBMZIUKWQNSN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.47, ALogP 4.52, HBA 5, HBD 2, PSA 79.62, QED 0.44
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@@H](C)C(=O)N4CCOCC4)ncnc3n2C)c1C
InChIKey: FCVYQXINZPUIGX-LBPRGKRZSA-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.47, ALogP 1.21, HBA 9, HBD 1, PSA 102.99, QED 0.69
Compound (SMILES): COc1cc(N2CCC(C(Cn3nc(C(F)(F)F)c(Cl)c3C)NC(=O)[C@@H](C)O)CC2)c(Cl)cc1Cl
InChIKey: KFALLAHLJHULCO-ZGTOLYCTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 557.83, ALogP 4.96, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CCCNC3)n2)cn1
InChIKey: FDZBZSBLRVVIGJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 2.53, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): [O-][S+](Cc1cscn1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VDKREJCJXBAQMH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.34, ALogP 5.49, HBA 3, HBD 0, PSA 35.95, QED 0.55
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCCNC5=O)n3)cc2)CCOCC1
InChIKey: UBMOQDKXNXWYFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 439.52, ALogP 3.64, HBA 6, HBD 2, PSA 113.92, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C#N)cc(-c2cnc3cnccn23)c1
InChIKey: HTLGYDDHGAGGEE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 511.51, ALogP 6.77, HBA 5, HBD 1, PSA 83.08, QED 0.28
Compound (SMILES): O=C(c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: PYIIKRHJRRRMJC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.35, ALogP 2.15, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): CC(=O)NC1CCC/C=C\CC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CVVGLZCFTMKPDP-LEVDPYLFSA-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 1892.2
Compound (SMILES): C[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@@H](C(=O)O)CC1
InChIKey: MTGKHQWAOPFIAB-AJHZIAPWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat LBD (267 to 516 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 641.58, ALogP 6.3, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2ncccc2c1
InChIKey: BTCCDMDUPCKKSZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CN(C)[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1
InChIKey: NBPVIHVBADJLHI-RHSMWYFYSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.53, ALogP 3.16, HBA 10, HBD 2, PSA 108.4, QED 0.47
Compound (SMILES): O=c1/c(=C/c2ccc(-c3ccc(-n4cnnn4)cc3)o2)sc2nc3ccccc3n12
InChIKey: LTZZVPCTOVAJGG-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged STEP catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.43, ALogP 2.69, HBA 9, HBD 0, PSA 91.11, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: CADZRAFJABQDJT-HURDRPMESA-N
Target: Programmed cell death protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15116
Assay: Binding affinity to human PD1 (34 to 150 residues) expressed in Escherichia coli BL21 (DE3) measured for 120 secs by SPR analysis
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1856.93
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCC(N)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: YUCAMWLUHTUXCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.08, ALogP 3.72, HBA 10, HBD 1, PSA 97.28, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RKTLCRIAGOMGHI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 418.5, ALogP 5.88, HBA 4, HBD 1, PSA 59.29, QED 0.39
Compound (SMILES): CCN(Cc1cc(=O)n2c3c(sc2n1)CCC3)c1ccc(F)cc1
InChIKey: MKBFOAQLSFHEGN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in HEK cell assessed as increase in glycine-induced calcium influx
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 343.43, ALogP 3.41, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1nc2ccccc2[nH]1
InChIKey: WWLIYPHVHJCFES-BJMVGYQFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.29, ALogP 2.67, HBA 7, HBD 3, PSA 153.14, QED 0.16
Compound (SMILES): CCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2ccc(F)cc21
InChIKey: NHXWBJFQTYKGOB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 419.42, ALogP 5.23, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CC[C@H]([C@@H](CCc1ccc(F)cc1F)C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2O)o1)N(O)C=O
InChIKey: HZDCKFHPPHWBDK-XMSQKQJNSA-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 (23 to 721 amino acids) expressed in CHO-E1 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 633.56, ALogP 2.77, HBA 9, HBD 6, PSA 215.94, QED 0.06
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CNCC12C(c1ccccc1Cl)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: ZOWFWTSFJLMRAE-SGWCAAJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 720.7, ALogP 7.29, HBA 5, HBD 3, PSA 81.64, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCn3cc(O)c(=O)cc3C2)c1C
InChIKey: PUYUJSHHBWWWRE-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.36, ALogP 2.19, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(C(=O)Nc5ccccc5)CC4)cc3n2)cc1Cl
InChIKey: CXOCJFIKRAWKFU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 490.99, ALogP 5.53, HBA 6, HBD 1, PSA 68.1, QED 0.38
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(NCc2ccc(Br)cc2)cc1
InChIKey: CMKXDEWFJXQZDF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 654.01, ALogP 6.99, HBA 5, HBD 3, PSA 103.53, QED 0.12
Compound (SMILES): Clc1cc(-c2cccnc2)c(Cl)s1
InChIKey: IREJLCMOXVWXKN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 230.12, ALogP 4.12, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4cccc(F)c4)cc3)ncc2F)c1
InChIKey: DMBXMIZPUUWOLI-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 592.7, ALogP 6.55, HBA 8, HBD 4, PSA 100.2, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)cc(Cc3ccccc3OC)c2=O)cc1
InChIKey: NBUAVJSFZXZRLL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.44, ALogP 2.8, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): Cc1c(S(=O)(=O)NCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12
InChIKey: LKNHSWRLQGSSPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.27, ALogP 4.26, HBA 2, HBD 2, PSA 61.96, QED 0.72