lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: HTOZGCRKKAPERF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 1 hr by beta-counting analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.53, ALogP 5.26, HBA 4, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): CCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
InChIKey: PQASMRLZJSXMIA-GHVJWSGMSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.4, ALogP 3.16, HBA 6, HBD 0, PSA 71.28, QED 0.64
Compound (SMILES): COC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: GSXGAZVWBLDJCJ-HQLNBPMCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.75, ALogP 5.45, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: OKQHEISUJBGZGK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 289.34, ALogP 1.05, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ZWVITWUXPFCJNY-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 492.58, ALogP 5.49, HBA 7, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: OVZMDTJXAYWBKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 465.68, ALogP 7.05, HBA 4, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N(C)C(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
InChIKey: XEXCQZUIEDXTJP-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.39, ALogP 4.19, HBA 6, HBD 2, PSA 121.36, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)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: KORXSNOOCQGZEU-SWJUGPKHSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1621.81
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N4CCCC4)CC[C@H]3[C@H]12
InChIKey: CBUNDPPKHQGBSY-NKRMQULXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 459.72, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: UXYWRPKODJHGIP-GJZGRUSLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.39, ALogP 3.47, HBA 3, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cccc4ccccc34)c21
InChIKey: SAWNOVYQJFNEAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 304.35, ALogP 4.3, HBA 3, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3cccc(-c4ccccn4)c3)S2(=O)=O)C1
InChIKey: AJDNGBAAKMPCJE-KRWDZBQOSA-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 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)cc1
InChIKey: XMNYKQMRFJRIEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.36, ALogP 2.69, HBA 6, HBD 0, PSA 82.17, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NCc3ccccc3)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: WKDOWEAWARBZNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 472.57, ALogP 5.2, HBA 6, HBD 2, PSA 89.01, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)Nc1ccn(CCCC#N)n1
InChIKey: XXYACLQBWLJHFO-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 112.61, QED 0.36
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIKey: HARLYEHXSUZPND-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 < 10 nM (pChEMBL 8)
Descriptors: MW 435.51, ALogP 2.12, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccncc2F)nc2cnccc12
InChIKey: IZKUFWOXLYUAAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.35, ALogP 4.04, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): NC(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1
InChIKey: FVMBTCTWLHITAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 3.67, HBA 3, HBD 3, PSA 86.07, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WVAMBAWFDOYFOD-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3F)C(=O)O4)c2c1
InChIKey: DXNFXJWEQCQSOC-SBUREZEXSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.45, ALogP 4.63, HBA 5, HBD 0, PSA 71.15, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCCCC2C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AEGUZQKHIMAWAC-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.36, ALogP 2.07, HBA 6, HBD 1, PSA 88.29, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)cc1
InChIKey: OUIPMNYLZPSQBA-QFMAMWGTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1679.99
Compound (SMILES): O=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIKey: XRENRYGQQDHQAY-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NADP and formaldehyde incubated for 30 mins by NADP-dependent dehydrogenase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.47, ALogP 1.89, HBA 5, HBD 2, PSA 112.23, QED 0.66
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc4nccn4c3)c(Nc3ccc(OC)cc3)n2c1
InChIKey: SDFZMUCTQYKSPR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 22210 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.44, ALogP 4.19, HBA 8, HBD 1, PSA 82.16, QED 0.44
Compound (SMILES): CO[C@]12C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@H]([C@@H](C)/C=C\C=C(C)C)[C@@H]4C/C=C(/C(=O)N1)[C@@H]32
InChIKey: VQIAIGUFXCMWQU-LDHUBOAWSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 413.6, ALogP 4.76, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(C#N)cc4F)CC3)c(NC(C)C)nc2C1.O=C(O)C(F)(F)F
InChIKey: KSNNYOUFRZSXQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 452.53, ALogP 3.26, HBA 7, HBD 1, PSA 94.38, QED 0.74
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(=O)(=O)N(C)C)CC4)cc3n2)cc1Cl
InChIKey: JEJZMWHNHQGPSR-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 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 494.02, ALogP 3.04, HBA 7, HBD 1, PSA 88.41, QED 0.54
Compound (SMILES): CN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1
InChIKey: ZGSSRMCYVIDZBN-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.5, ALogP -0.11, HBA 7, HBD 2, PSA 111.95, QED 0.38
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](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)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(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: HAEDHFUBZMCVEC-QCMXHYCGSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2618.07
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12
InChIKey: MBMKHDKGWLLWJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.79, ALogP 3.95, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4cccc(Cl)c4)c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIKey: CZPGEUBKUUPGBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.85, ALogP 3.87, HBA 7, HBD 1, PSA 100.91, QED 0.42
Compound (SMILES): COc1ccc(N(Cc2ccc(Cl)cc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: STPDNCBNMOVKIS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.95, ALogP 4.67, HBA 5, HBD 1, PSA 68.62, QED 0.49
Compound (SMILES): C=CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: JZFCNWOGDZOWOU-AHFNSMAVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.5, ALogP 5.71, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1cccc(Cl)c1
InChIKey: CYENLQPYUWQGCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): Cl.Cl.O=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: FWSJSKKCYDQTDG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 mins in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 368.46, ALogP 3.07, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(COc2ccc(Nc3ncnc4cc5c(cc34)OCCOCCOCCOCCO5)cc2)cc1
InChIKey: WFNYSPFKUIPLIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using TK substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 384.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 585.58, ALogP 5.79, HBA 9, HBD 1, PSA 93.19, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc2)CC1
InChIKey: XPMRMPBWKVMUTB-GOSISDBHSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.59, ALogP 4.04, HBA 8, HBD 1, PSA 75, QED 0.59
Compound (SMILES): C#CCOc1ccccc1-c1cc(-c2ccccc2OCC#C)nc(N)n1
InChIKey: XGNJPCLWXNJTRH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)C(C)C4)cc3n2)cc1Cl
InChIKey: XABBAMJQLIHBLR-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 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 428.92, ALogP 3.73, HBA 6, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccc(C)cc3)c(=O)oc12
InChIKey: FTEWBMZFUKFKEC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.74, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(Nc2nnc(-c3cc(C(N)=O)cs3)o2)cc1
InChIKey: SEBBLXUMJRGQCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 774.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.55, ALogP 3.1, HBA 8, HBD 3, PSA 126.38, QED 0.39
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCOCC3)cc2n1
InChIKey: UZDVXPXNFPZFKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.44, ALogP 3.03, HBA 5, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)NO)cc3)n(C)c2c1
InChIKey: DZJLQVCDJJVKSO-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.94, ALogP 2.91, HBA 6, HBD 3, PSA 117.5, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IMZZZIAOPACINX-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.37, ALogP 0.89, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: XLTWZLNSSZXVQX-XRNIOTKESA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1441.66
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
InChIKey: RYHAEQRORAWGQZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 565.47, ALogP 3.43, HBA 5, HBD 1, PSA 83.88, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1.Cl
InChIKey: VNHSONIQEGHKAT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.51, ALogP 1.54, HBA 8, HBD 1, PSA 111.18, QED 0.69
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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O
InChIKey: HMXCUOCAZHFBPJ-ZDUGKDPJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1600.76
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)cc1
InChIKey: VSKGLHFFVHEIJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Labcyte Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 hr at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORg (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing test compound and incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nM was divided by the signal at 612 nM and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(X−min)/(max−min)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 443.81, ALogP 6.23, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): COc1cccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)c1
InChIKey: ZJFHPZCFLNJSIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 22850 nM (pChEMBL 4.639999866485596)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 2, PSA 102.32, QED 0.45
Compound (SMILES): COc1cc(NCc2cc3cc(C(C)(C)C)ccc3[nH]c2=O)ccc1C#N
InChIKey: OEDVWCKFJJKSQV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.45, ALogP 4.32, HBA 4, HBD 2, PSA 77.91, QED 0.73
Compound (SMILES): Cc1cccc(Cn2nc(Cl)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIKey: ZANXTNYKTWJNKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.93, ALogP 4.28, HBA 8, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3)c3ccc(C)cc23)CN1
InChIKey: NROCYIRJNRNAGU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.45, ALogP 3.25, HBA 5, HBD 1, PSA 63.46, QED 0.79
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@H]4CCNC4)cc3)sc2n1
InChIKey: LOXAOCPVUHKVJO-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 380.52, ALogP 3.24, HBA 5, HBD 3, PSA 80.04, QED 0.63
Compound (SMILES): Nc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1
InChIKey: HHDSOEQPXTYNID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 85.35 nM (pChEMBL 7.070000171661377)
Descriptors: MW 291.38, ALogP 1.95, HBA 5, HBD 3, PSA 88.24, QED 0.43
Compound (SMILES): COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC
InChIKey: NAXXGCGMDSLZMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 522.6, ALogP 5.6, HBA 7, HBD 2, PSA 98.36, QED 0.26
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2)cc1)N(C)C(=O)CSc1nnnn1-c1ccc(O)cc1
InChIKey: XBRIETFMSSFFJZ-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 445.55, ALogP 4.35, HBA 7, HBD 1, PSA 84.14, QED 0.43
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(C(N)=O)cnc34)c(N3CCOCC3)cc2O1
InChIKey: HBIARFMLDXJMQN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.47, ALogP 1.63, HBA 8, HBD 2, PSA 124.08, QED 0.64
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIKey: PXSUUESERINNCB-SSUZURRFSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 740.69, ALogP 1.17, HBA 6, HBD 8, PSA 221.39, QED 0.05
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: BQHFWUGAEVRTMW-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.54, ALogP 5.59, HBA 4, HBD 2, PSA 67.15, QED 0.36
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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(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: JIUPKEHUZAWDHO-XGVNMKSLSA-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 1571.76
Compound (SMILES): O=c1c2c(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)nccc2ccn1-c1ccc(F)cc1
InChIKey: KFABJMAURLMRMU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 151.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.51, ALogP 6.81, HBA 7, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1
InChIKey: MXGSKOMLNVUMSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.44, ALogP 4.18, HBA 6, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): CC(C)=CCC(Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)=C(C)C
InChIKey: NYBURBALTXHRCF-QHCPKHFHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by addition of benzylamine as substrate
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RNHPDQALWQJKAE-ZKZHEGHVSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4792.26
Compound (SMILES): Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
InChIKey: AVKAVKZKOFSSMY-DEOSSOPVSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 50 mins in presence of 70 nM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.68, ALogP 4.21, HBA 7, HBD 1, PSA 85.21, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: BQNGFCIYKCBVTG-VMPITWQZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.57, ALogP 3.52, HBA 5, HBD 2, PSA 88.75, QED 0.36
Compound (SMILES): Cc1ncc(/C=C/c2ccc(CN3CCOCC3)c(O)c2)c(CO)c1O
InChIKey: CLBYWCCDSKRGPR-DUXPYHPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins
Measurement: IC50 = 37090 nM (pChEMBL 4.429999828338623)
Descriptors: MW 356.42, ALogP 2.3, HBA 6, HBD 3, PSA 86.05, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
InChIKey: DILVLVXPRQTRMP-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.39, ALogP 2.91, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIKey: DOXJATPTBCTYCX-SHQCIBLASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 429.56, ALogP 4.39, HBA 4, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC[S+]([O-])CC3)CC2)n1
InChIKey: CGWFQOSCDTZJQQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 655.75, ALogP 0.51, HBA 13, HBD 0, PSA 145.11, QED 0.3
Compound (SMILES): O=C(NCCO)c1cccc(-c2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: ZUUAGYBMIWESRT-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.85, ALogP 3.44, HBA 5, HBD 2, PSA 79.52, QED 0.54
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12
InChIKey: FDLPDFZJOWGTFN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZDNJZRGGEPWRHQ-ZNYJKLTESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor high affinity site expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins in presence of TMH5-TAT peptide by Gq protein activation based BRET assay
Measurement: EC50 = 0.0118 nM (pChEMBL 10.930000305175781)
Descriptors: MW 2152.58
Compound (SMILES): CCCCN1CC=C(c2cn(S(=O)(=O)c3ccc4cccnc4c3)c3ccc(OC)cc23)CC1
InChIKey: CELNYEQWFOEVEP-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.61, ALogP 5.32, HBA 6, HBD 0, PSA 64.43, QED 0.36
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3ccccc3Cl)cc2)nc2ccccc21
InChIKey: SKJNGGZUSYYLIN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.9, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: RIVJXVMWOIAAEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.59, ALogP 4.22, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cccnn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: QMTXNEQCZKYZLM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.52, ALogP 2.5, HBA 9, HBD 3, PSA 163.35, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)cc(OC(F)(F)F)c2n1C)c1ccc(C(=O)O)cc1
InChIKey: VSLCFWLTLPPLSP-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.81, ALogP 4.92, HBA 4, HBD 2, PSA 80.56, QED 0.59
Compound (SMILES): C1=C(c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)CCNC1.Cl
InChIKey: MMJHEGJPIZJDRC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 33.24 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.41, ALogP 2.8, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)nn1
InChIKey: MPOOJAKMOBNILB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.49, ALogP 1.28, HBA 8, HBD 2, PSA 118.61, QED 0.57
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C)cc21
InChIKey: PHBNJHLJGHRDRR-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.44, ALogP 4.65, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1
InChIKey: FHNPGFGSELVLOZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.51, ALogP 5.31, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CNC(C)=O)cc21
InChIKey: AMEICVSIBMHDIV-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.52, ALogP 3.42, HBA 5, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nnc[nH]1
InChIKey: MOYKJPJJQMGJBK-LREOWRDNSA-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 316.23, ALogP 0.67, HBA 8, HBD 4, PSA 178.06, QED 0.21